(4aS,7aR)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 635135
• 分子式: C18H29N5O3S
• 平均质量: 395.51956
• 单一同位素质量: 395.19911081
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1[C@@H]2[C@H](N(CC1)CC(C)C)CS(=O)(=O)C2
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1n[nH]c2c1CN(C)CC2)C
• InChI: InChI=1S/C18H29N5O3S/c1-12(2)8-22-6-7-23(16-11-27(25,26)10-15(16)22)18(24)17-13-9-21(3)5-4-14(13)19-20-17/h12,15-16H,4-11H2,1-3H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: CCJJUHXIYLHFPT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 9.869263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2000946
• LogD (pH = 7.4): -0.5099607
• Log P: -0.49482882
• 摩尔折射率: 104.8219 cm^3
• 极化性: 40.771564 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -1.13
• LOG S: -2.43
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3