(3S,5R,9R)-N-(2,4-dichlorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide

• ChemBase编号: 527880
• 分子式: C17H18Cl2N4O4
• 平均质量: 413.25522
• 单一同位素质量: 412.07051044
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)C[C@@H](C3)O)CCN(C(=O)Nc1c(cc(cc1)Cl)Cl)C2
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)C(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H18Cl2N4O4/c18-9-1-2-12(11(19)5-9)20-17(27)21-3-4-22-14(8-21)16(26)23-7-10(24)6-13(23)15(22)25/h1-2,5,10,13-14,24H,3-4,6-8H2,(H,20,27)/t10-,13+,14-/m1/s1
• InChIKey: ZIBIFEWMAIBXGE-DDTOSNHZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-N-(2,4-dichlorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxamide
• IUPAC传统名: (3S,5R,9R)-N-(2,4-dichlorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxamide
• 别名: (6aS,8R,11aR)-N-(2,4-dichlorophenyl)-8-hydroxy-6,11-dioxooctahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.041278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10860021
• LogD (pH = 7.4): 0.1085909
• Log P: 0.108600326
• 摩尔折射率: 98.8126 cm^3
• 极化性: 37.763317 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.27
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 1