(4aR,7aS)-1-(cyclopropylmethyl)-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 363611
• 分子式: C18H22N6O3S
• 平均质量: 402.47068
• 单一同位素质量: 402.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(n4cnnc4)cc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H22N6O3S/c25-18(14-3-4-17(19-7-14)23-11-20-21-12-23)24-6-5-22(8-13-1-2-13)15-9-28(26,27)10-16(15)24/h3-4,7,11-13,15-16H,1-2,5-6,8-10H2/t15-,16+/m1/s1
• InChIKey: AQMXRUSCUFSNJH-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.4306349
• LogD (pH = 7.4): -1.1468114
• Log P: -1.1416761
• 摩尔折射率: 114.1853 cm^3
• 极化性: 39.82435 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.45
• LOG S: -2.21
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4