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

• ChemBase编号: 493176
• 分子式: C16H25N5O4S
• 平均质量: 383.4658
• 单一同位素质量: 383.16272531
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)CCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C16H25N5O4S/c1-12-8-17-19(9-12)5-4-15(22)20-6-7-21(16(23)18(2)3)14-11-26(24,25)10-13(14)20/h8-9,13-14H,4-7,10-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: HQFMLGSYLRXSMC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]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): -1.7624788
• LogD (pH = 7.4): -1.7623572
• Log P: -1.7623557
• 摩尔折射率: 106.1358 cm^3
• 极化性: 37.408474 Å^3
• 极化表面积: 95.82 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: 0
• Log P: -0.44
• LOG S: -2.93
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 3