(4aS,7aR)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 519535
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)n(nc(c1)C)C
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C15H24N4O3S/c1-4-5-18-6-7-19(14-10-23(21,22)9-13(14)18)15(20)12-8-11(2)16-17(12)3/h8,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: CJKVEXADQWCIGK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-propyloctahydrothieno[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): -0.9548246
• LogD (pH = 7.4): -0.74660915
• Log P: -0.7431895
• 摩尔折射率: 98.5671 cm^3
• 极化性: 34.386063 Å^3
• 极化表面积: 75.51 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: -1.02
• LOG S: -2.12
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3