5-({4-[(1,3-dimethyl-2,4,6-trioxo-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinan-5-yl)methyl]phenyl}methyl)-1,3-dimethyl-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

• ChemBase编号: 214001
• 分子式: C44H50N8O8
• 平均质量: 818.9166
• 单一同位素质量: 818.3751606
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1)Cc1ccc(CC2(C(=O)N(C(=O)N(C2=O)C)C)CN2C[C@@H]3c4n(c(=O)ccc4)C[C@@H](C3)C2)cc1
• Canonical SMILES: O=C1N(C)C(=O)C(C(=O)N1C)(CN1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc(cc1)CC1(CN2C[C@@H]3C[C@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C44H50N8O8/c1-45-37(55)43(38(56)46(2)41(45)59,25-49-19-29-15-31(23-49)33-7-5-9-35(53)51(33)21-29)17-27-11-13-28(14-12-27)18-44(39(57)47(3)42(60)48(4)40(44)58)26-50-20-30-16-32(24-50)34-8-6-10-36(54)52(34)22-30/h5-14,29-32H,15-26H2,1-4H3
• InChIKey: QKUFYFUSJMGILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(1,3-dimethyl-2,4,6-trioxo-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinan-5-yl)methyl]phenyl}methyl)-1,3-dimethyl-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-({4-[(1,3-dimethyl-2,4,6-trioxo-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinan-5-yl)methyl]phenyl}methyl)-1,3-dimethyl-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164269911
• PubChem CID: 16405250

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -6.421486
• LogD (pH = 7.4): -4.098102
• Log P: 0.4161192
• 摩尔折射率: 224.4942 cm^3
• 极化性: 84.05536 Å^3
• 极化表面积: 162.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds