(3S,7S,8aS)-7-{[(4-chlorophenyl)methyl]amino}-3-(1H-indol-3-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 483360
• 分子式: C23H23ClN4O2
• 平均质量: 422.90732
• 单一同位素质量: 422.15095368
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(Cl)cc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: Clc1ccc(cc1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23ClN4O2/c24-16-7-5-14(6-8-16)11-25-17-10-21-22(29)27-20(23(30)28(21)13-17)9-15-12-26-19-4-2-1-3-18(15)19/h1-8,12,17,20-21,25-26H,9-11,13H2,(H,27,29)/t17-,20-,21-/m0/s1
• InChIKey: XLWSNHUJZGHVNO-YYWHXJBOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-7-{[(4-chlorophenyl)methyl]amino}-3-(1H-indol-3-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-7-{[(4-chlorophenyl)methyl]amino}-3-(1H-indol-3-ylmethyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-7-[(4-chlorobenzyl)amino]-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 11.005369
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.48325914
• LogD (pH = 7.4): 1.0989909
• Log P: 2.4612348
• 摩尔折射率: 115.1568 cm^3
• 极化性: 46.03878 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.13
• LOG S: -2.72
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5