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

• ChemBase编号: 742747
• 分子式: C18H25N3O5S
• 平均质量: 395.4732
• 单一同位素质量: 395.15149192
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nccc3)OC)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: COc1ncccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC(C)C
• InChI: InChI=1S/C18H25N3O5S/c1-12(2)9-16(22)20-7-8-21(15-11-27(24,25)10-14(15)20)18(23)13-5-4-6-19-17(13)26-3/h4-6,12,14-15H,7-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: RVYXSQOLJQOJKU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methoxypyridine-3-carbonyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methoxypyridine-3-carbonyl)-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methoxy-3-pyridinyl)carbonyl]-4-(3-methylbutanoyl)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): -0.22368328
• LogD (pH = 7.4): -0.22362025
• Log P: -0.22361945
• 摩尔折射率: 98.5896 cm^3
• 极化性: 39.080635 Å^3
• 极化表面积: 96.88 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: 0.29
• LOG S: -3.64
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 4