1-(3-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-5-{[(1S,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: 190071
• 分子式: C30H29ClN4O5
• 平均质量: 561.02806
• 单一同位素质量: 560.18264773
• SMILES: N1(C(=O)C(C(=O)NC1=O)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)OC)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C30H29ClN4O5/c1-40-24-10-8-19(9-11-24)14-30(27(37)32-29(39)35(28(30)38)23-5-2-4-22(31)13-23)18-33-15-20-12-21(17-33)25-6-3-7-26(36)34(25)16-20/h2-11,13,20-21H,12,14-18H2,1H3,(H,32,37,39)
• InChIKey: QKRFQDXAJJWWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-5-{[(1S,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-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-5-{[(1S,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: 164245981
• PubChem CID: 16397429

理论计算性质

• Acid pKa: 7.5376563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24728933
• LogD (pH = 7.4): 0.9658502
• Log P: 1.2806802
• 摩尔折射率: 151.425 cm^3
• 极化性: 57.46481 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

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