(4aS,7aR)-1-(3-chlorobenzoyl)-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 514948
• 分子式: C17H21ClN2O4S
• 平均质量: 384.87764
• 单一同位素质量: 384.09105584
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(Cl)ccc3)CCN2C(=O)C(C)C)C1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C17H21ClN2O4S/c1-11(2)16(21)19-6-7-20(15-10-25(23,24)9-14(15)19)17(22)12-4-3-5-13(18)8-12/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: WHPSHJVYZSKNKQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-chlorobenzoyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-chlorobenzoyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-chlorobenzoyl)-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97270936
• LogD (pH = 7.4): 0.9727099
• Log P: 0.9727099
• 摩尔折射率: 94.1995 cm^3
• 极化性: 37.477047 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.65
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2