1-benzyl-5-[(3,4-dimethoxyphenyl)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: 191614
• 分子式: C32H34N4O6
• 平均质量: 570.63556
• 单一同位素质量: 570.24783483
• SMILES: C1(C(=O)N(C(=O)NC1=O)Cc1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C32H34N4O6/c1-41-26-12-11-22(14-27(26)42-2)15-32(29(38)33-31(40)36(30(32)39)17-21-7-4-3-5-8-21)20-34-16-23-13-24(19-34)25-9-6-10-28(37)35(25)18-23/h3-12,14,23-24H,13,15-20H2,1-2H3,(H,33,38,40)
• InChIKey: VDNDMXJHXMOBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(3,4-dimethoxyphenyl)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-benzyl-5-[(3,4-dimethoxyphenyl)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: 164247524
• PubChem CID: 16397691

理论计算性质

• Acid pKa: 8.596257
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9866469
• LogD (pH = 7.4): 0.3283809
• Log P: 1.325103
• 摩尔折射率: 157.9184 cm^3
• 极化性: 59.95657 Å^3
• 极化表面积: 108.49 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

• 简要说明: Diastereomer, Tautomers
• 分类: Derivatives & analogs of Natural Compounds