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

• ChemBase编号: 676229
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(Cl)cc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O3/c22-15-5-1-14(2-6-15)11-23-16-10-19-20(27)24-18(21(28)25(19)12-16)9-13-3-7-17(26)8-4-13/h1-8,16,18-19,23,26H,9-12H2,(H,24,27)/t16-,18-,19-/m0/s1
• InChIKey: BQCOQLFYKDXRMD-WDSOQIARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.551856
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.88297457
• LogD (pH = 7.4): 0.69839084
• Log P: 1.7454518
• 摩尔折射率: 106.0512 cm^3
• 极化性: 41.464813 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 2.47
• LOG S: -1.91
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5