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

• ChemBase编号: 500633
• 分子式: C14H21N5O4S
• 平均质量: 355.41264
• 单一同位素质量: 355.13142518
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1nn(cc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccn(n1)C)N(C)C
• InChI: InChI=1S/C14H21N5O4S/c1-16(2)14(21)19-7-6-18(11-8-24(22,23)9-12(11)19)13(20)10-4-5-17(3)15-10/h4-5,11-12H,6-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: NBIBLHGZDKSSNN-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-(1-methyl-1H-pyrazole-3-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-(1-methylpyrazole-3-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[(1-methyl-1H-pyrazol-3-yl)carbonyl]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): -1.9473413
• LogD (pH = 7.4): -1.9473399
• Log P: -1.9473399
• 摩尔折射率: 97.1948 cm^3
• 极化性: 33.56617 Å^3
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -2.7
• LOG S: -0.8
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 1