(4aR,7aS)-4-[(4-chlorophenyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 570938
• 分子式: C16H22ClN3O3S
• 平均质量: 371.88218
• 单一同位素质量: 371.10704026
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C16H22ClN3O3S/c1-18(2)16(21)20-8-7-19(9-12-3-5-13(17)6-4-12)14-10-24(22,23)11-15(14)20/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: NDUUOHUIJYQYNF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[(4-chlorophenyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[(4-chlorophenyl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-(4-chlorobenzyl)-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46385267
• LogD (pH = 7.4): 0.48610747
• Log P: 0.48639873
• 摩尔折射率: 93.1391 cm^3
• 极化性: 37.25504 Å^3
• 极化表面积: 60.93 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: 1.64
• LOG S: -3.31
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2