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

• ChemBase编号: 521201
• 分子式: C13H22N6O3S
• 平均质量: 342.41718
• 单一同位素质量: 342.14740959
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1n(cnn1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nncn1C)N(C)C
• InChI: InChI=1S/C13H22N6O3S/c1-16(2)13(20)19-5-4-18(6-12-15-14-9-17(12)3)10-7-23(21,22)8-11(10)19/h9-11H,4-8H2,1-3H3/t10-,11+/m0/s1
• InChIKey: RHLCZYZPDHKJJQ-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9009995
• LogD (pH = 7.4): -2.8997412
• Log P: -2.8997252
• 摩尔折射率: 85.729 cm^3
• 极化性: 33.16354 Å^3
• 极化表面积: 91.64 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: 6
• 质子供体: 0
• Log P: -0.69
• LOG S: -2.42
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 2