(4aR,7aS)-1-propanoyl-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 443531
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H24N4O3S/c1-2-19(24)22-10-9-21(17-13-27(25,26)14-18(17)22)12-15-5-3-6-16(11-15)23-8-4-7-20-23/h3-8,11,17-18H,2,9-10,12-14H2,1H3/t17-,18+/m0/s1
• InChIKey: JABZAHSABJQVMV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propanoyl-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propanoyl-4-{[3-(pyrazol-1-yl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-propionyl-4-[3-(1H-pyrazol-1-yl)benzyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41630232
• LogD (pH = 7.4): 0.5528512
• Log P: 0.5549018
• 摩尔折射率: 102.8528 cm^3
• 极化性: 41.276447 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.9
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4