(4aS,7aR)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 434605
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC(C)C
• InChI: InChI=1S/C18H30N4O3S/c1-5-22-14(4)15(9-19-22)10-20-6-7-21(18(23)8-13(2)3)17-12-26(24,25)11-16(17)20/h9,13,16-17H,5-8,10-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: CIGXYCUSQVSOBD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methylbutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13712315
• LogD (pH = 7.4): 0.18426508
• Log P: 0.18490039
• 摩尔折射率: 112.4424 cm^3
• 极化性: 40.083923 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.78
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5