(4aS,7aR)-N-ethyl-6,6-dioxo-4-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 659871
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCC)CCN([C@@H]2C1)Cc1n(ccn1)CCC
• Canonical SMILES: CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1nccn1CCC
• InChI: InChI=1S/C16H27N5O3S/c1-3-6-19-7-5-18-15(19)10-20-8-9-21(16(22)17-4-2)14-12-25(23,24)11-13(14)20/h5,7,13-14H,3-4,6,8-12H2,1-2H3,(H,17,22)/t13-,14+/m1/s1
• InChIKey: NJYUFXJCBAHLFO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-ethyl-6,6-dioxo-4-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-ethyl-6,6-dioxo-4-[(1-propylimidazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-ethyl-4-[(1-propyl-1H-imidazol-2-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.738714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4664483
• LogD (pH = 7.4): -0.94382566
• Log P: -0.9268112
• 摩尔折射率: 94.6373 cm^3
• 极化性: 37.653484 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.74
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5