(8S)-2-(3-chlorophenyl)-6-cyclopentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 204325
• 分子式: C25H24ClN3O2
• 平均质量: 433.92996
• 单一同位素质量: 433.1557047
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCC1)c1c([nH]3)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCC1
• InChI: InChI=1S/C25H24ClN3O2/c26-16-7-5-6-15(12-16)24-23-19(18-10-3-4-11-20(18)27-23)13-21-25(31)28(14-22(30)29(21)24)17-8-1-2-9-17/h3-7,10-12,17,21,24,27H,1-2,8-9,13-14H2/t21-,24?/m0/s1
• InChIKey: XKMOKWSXUZCVSO-XEGCMXMBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(3-chlorophenyl)-6-cyclopentyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-2-(3-chlorophenyl)-6-cyclopentyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164260235
• PubChem CID: 16401112

理论计算性质

• Acid pKa: 15.169917
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9748535
• LogD (pH = 7.4): 3.9748535
• Log P: 3.9748535
• 摩尔折射率: 119.5327 cm^3
• 极化性: 47.462135 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds