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

• ChemBase编号: 676417
• 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)Cc1c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C17H29N5O3S/c1-5-6-22-13(2)14(9-18-22)10-20-7-8-21(17(23)19(3)4)16-12-26(24,25)11-15(16)20/h9,15-16H,5-8,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: BZXBIZDAPKPJRR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-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-[(5-methyl-1-propylpyrazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-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): -0.6524146
• LogD (pH = 7.4): -0.6114423
• Log P: -0.6108942
• 摩尔折射率: 111.66 cm^3
• 极化性: 39.402225 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.44
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4