(4aS,7aR)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 356035
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C17H23N5O3S/c1-3-4-20-5-6-21(15-11-26(24,25)10-14(15)20)17(23)13-8-19-22-9-12(2)7-18-16(13)22/h7-9,14-15H,3-6,10-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: DDNNYCMYFSMLBV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.25450316
• LogD (pH = 7.4): -0.032973837
• Log P: -0.02927269
• 摩尔折射率: 107.9515 cm^3
• 极化性: 37.883076 Å^3
• 极化表面积: 87.88 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: 6
• 质子供体: 0
• Log P: -1.44
• LOG S: -2.03
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 3