(4aS,7aR)-1-(2-methoxypyridine-4-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 392806
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(ncc3)OC)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C18H25N3O4S/c1-13(2)5-7-20-8-9-21(16-12-26(23,24)11-15(16)20)18(22)14-4-6-19-17(10-14)25-3/h4-6,10,15-16H,7-9,11-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: SWHQRPPMQVLGNL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methoxypyridine-4-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methoxypyridine-4-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-methoxyisonicotinoyl)-4-(3-methyl-2-buten-1-yl)octahydrothieno[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): 0.4044993
• LogD (pH = 7.4): 0.47759256
• Log P: 0.4786087
• 摩尔折射率: 99.6601 cm^3
• 极化性: 39.08551 Å^3
• 极化表面积: 79.81 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: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.34
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4