(4aR,7aS)-4-(1-tert-butyl-1H-pyrrole-3-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 739502
• 分子式: C18H28N4O4S
• 平均质量: 396.50432
• 单一同位素质量: 396.1831264
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccn(c1)C(C)(C)C)N(C)C
• InChI: InChI=1S/C18H28N4O4S/c1-18(2,3)20-7-6-13(10-20)16(23)21-8-9-22(17(24)19(4)5)15-12-27(25,26)11-14(15)21/h6-7,10,14-15H,8-9,11-12H2,1-5H3/t14-,15+/m0/s1
• InChIKey: NPLYWOFWNJNMQF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(1-tert-butyl-1H-pyrrole-3-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-(1-tert-butylpyrrole-3-carbonyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-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): -0.4035307
• LogD (pH = 7.4): -0.40353048
• Log P: -0.40353048
• 摩尔折射率: 102.1245 cm^3
• 极化性: 39.882305 Å^3
• 极化表面积: 82.93 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: -0.23
• LOG S: -3.2
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 2