2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-cyclopentylbenzamide

• ChemBase编号: 212762
• 分子式: C31H27ClN4O3
• 平均质量: 539.02408
• 单一同位素质量: 538.17716842
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NC2CCCC2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NC1CCCC1
• InChI: InChI=1S/C31H27ClN4O3/c32-19-9-7-8-18(16-19)28-27-23(21-12-3-5-14-24(21)34-27)17-26-30(38)36(31(39)35(26)28)25-15-6-4-13-22(25)29(37)33-20-10-1-2-11-20/h3-9,12-16,20,26,28,34H,1-2,10-11,17H2,(H,33,37)/t26-,28?/m0/s1
• InChIKey: VIYJLKBOINVKIO-QODXOHEASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-cyclopentylbenzamide
• IUPAC传统名: 2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-cyclopentylbenzamide

登记号

• PubChem SID: 164268672
• PubChem CID: 16404644

理论计算性质

• Acid pKa: 12.898924
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.467474
• LogD (pH = 7.4): 5.467473
• Log P: 5.4674745
• 摩尔折射率: 148.7245 cm^3
• 极化性: 58.02953 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4
• 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