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

• ChemBase编号: 191169
• 分子式: C29H27ClN4O4
• 平均质量: 531.00208
• 单一同位素质量: 530.17208304
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccccc1)(CN1C[C@@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CC1(CN2C[C@@H]3C[C@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C29H27ClN4O4/c30-22-11-9-19(10-12-22)14-29(26(36)31-28(38)34(27(29)37)23-5-2-1-3-6-23)18-32-15-20-13-21(17-32)24-7-4-8-25(35)33(24)16-20/h1-12,20-21H,13-18H2,(H,31,36,38)
• InChIKey: PAQDFCWFNIOKLG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247079
• PubChem CID: 16397627

理论计算性质

• Acid pKa: 7.5378532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09242306
• LogD (pH = 7.4): 1.115596
• Log P: 1.4323069
• 摩尔折射率: 144.9618 cm^3
• 极化性: 54.92691 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds