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

• ChemBase编号: 678574
• 分子式: C24H23Cl2N5O2
• 平均质量: 484.37772
• 单一同位素质量: 483.12288036
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cn(nc1)c1cc(Cl)ccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H23Cl2N5O2/c25-17-6-4-15(5-7-17)8-21-24(33)30-14-19(10-22(30)23(32)29-21)27-11-16-12-28-31(13-16)20-3-1-2-18(26)9-20/h1-7,9,12-13,19,21-22,27H,8,10-11,14H2,(H,29,32)/t19-,21-,22-/m0/s1
• InChIKey: YPTKUTRWBSRGFF-BVSLBCMMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.357397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39831644
• LogD (pH = 7.4): 2.1173344
• Log P: 3.052336
• 摩尔折射率: 127.2368 cm^3
• 极化性: 49.80511 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 4.11
• LOG S: -4.14
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6