1,3-dimethyl-5-{[4-(octyloxy)phenyl]methyl}-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: 185292
• 分子式: C33H44N4O5
• 平均质量: 576.72626
• 单一同位素质量: 576.33117053
• 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(cc1)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1ccc(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/C33H44N4O5/c1-4-5-6-7-8-9-17-42-27-15-13-24(14-16-27)19-33(30(39)34(2)32(41)35(3)31(33)40)23-36-20-25-18-26(22-36)28-11-10-12-29(38)37(28)21-25/h10-16,25-26H,4-9,17-23H2,1-3H3
• InChIKey: AYBKYAPSLLKMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{[4-(octyloxy)phenyl]methyl}-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: 1,3-dimethyl-5-{[4-(octyloxy)phenyl]methyl}-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: 164241202
• PubChem CID: 16396245

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.72816783
• LogD (pH = 7.4): 1.9226975
• Log P: 4.139185
• 摩尔折射率: 164.0169 cm^3
• 极化性: 62.5626 Å^3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 12
• 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