(4aR,7aS)-4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 318158
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1n[nH]c(c1)C(C)(C)C)N(C)C
• InChI: InChI=1S/C17H29N5O3S/c1-17(2,3)15-8-12(18-19-15)9-21-6-7-22(16(23)20(4)5)14-11-26(24,25)10-13(14)21/h8,13-14H,6-7,9-11H2,1-5H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: VGNNGLYWIAOGSY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.914916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27077106
• LogD (pH = 7.4): -0.26698133
• Log P: -0.26693267
• 摩尔折射率: 100.0429 cm^3
• 极化性: 39.479443 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.71
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3