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

• ChemBase编号: 652365
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1n(ccn1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1C)N(C)C
• InChI: InChI=1S/C14H23N5O3S/c1-16(2)14(20)19-7-6-18(8-13-15-4-5-17(13)3)11-9-23(21,22)10-12(11)19/h4-5,11-12H,6-10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: PFSMGIXLRNAOSL-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4943218
• LogD (pH = 7.4): -1.9573965
• Log P: -1.9392735
• 摩尔折射率: 85.5128 cm^3
• 极化性: 33.99397 Å^3
• 极化表面积: 78.75 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: 5
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.82
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 2