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

• ChemBase编号: 402217
• 分子式: C23H22ClN3O2S
• 平均质量: 439.95768
• 单一同位素质量: 439.11212564
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1sc2c(c1)cccc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H22ClN3O2S/c24-16-7-5-14(6-8-16)9-19-23(29)27-13-17(11-20(27)22(28)26-19)25-12-18-10-15-3-1-2-4-21(15)30-18/h1-8,10,17,19-20,25H,9,11-13H2,(H,26,28)/t17-,19-,20-/m0/s1
• InChIKey: VFGNKZKIUHDVHZ-IHPCNDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.507845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45519683
• LogD (pH = 7.4): 2.0612926
• Log P: 3.242281
• 摩尔折射率: 117.1945 cm^3
• 极化性: 47.004807 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 4.17
• LOG S: -3.39
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5