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-cyclohexylbenzamide

• ChemBase编号: 215255
• 分子式: C32H29ClN4O3
• 平均质量: 553.05066
• 单一同位素质量: 552.19281849
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NC2CCCCC2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NC1CCCCC1
• InChI: InChI=1S/C32H29ClN4O3/c33-20-10-8-9-19(17-20)29-28-24(22-13-4-6-15-25(22)35-28)18-27-31(39)37(32(40)36(27)29)26-16-7-5-14-23(26)30(38)34-21-11-2-1-3-12-21/h4-10,13-17,21,27,29,35H,1-3,11-12,18H2,(H,34,38)/t27-,29?/m0/s1
• InChIKey: COKFRBPAUMWKIT-BVOOQYFDSA-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-cyclohexylbenzamide
• 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-cyclohexylbenzamide

登记号

• PubChem SID: 164271165
• PubChem CID: 16405869

理论计算性质

• Acid pKa: 12.898924
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.9120426
• LogD (pH = 7.4): 5.9120417
• Log P: 5.912043
• 摩尔折射率: 153.3255 cm^3
• 极化性: 59.870956 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