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

• ChemBase编号: 566937
• 分子式: C25H30ClN3O2
• 平均质量: 439.9776
• 单一同位素质量: 439.2026549
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(C(C)(C)C)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C25H30ClN3O2/c1-25(2,3)18-8-4-17(5-9-18)14-27-20-13-22-23(30)28-21(24(31)29(22)15-20)12-16-6-10-19(26)11-7-16/h4-11,20-22,27H,12-15H2,1-3H3,(H,28,30)/t20-,21-,22-/m0/s1
• InChIKey: IBNNRQFXTMRVAX-FKBYEOEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.602225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8920463
• LogD (pH = 7.4): 2.3956268
• Log P: 3.782562
• 摩尔折射率: 122.7362 cm^3
• 极化性: 48.126244 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.96
• LOG S: -3.61
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6