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

• ChemBase编号: 761979
• 分子式: C19H25FN2O4S
• 平均质量: 396.4762032
• 单一同位素质量: 396.15190651
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)F)C)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C19H25FN2O4S/c1-12(2)8-18(23)21-6-7-22(17-11-27(25,26)10-16(17)21)19(24)14-4-5-15(20)13(3)9-14/h4-5,9,12,16-17H,6-8,10-11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: VEDRGBOYKMSUDH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-fluoro-3-methylbenzoyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-fluoro-3-methylbenzoyl)-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-fluoro-3-methylbenzoyl)-4-(3-methylbutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2133895
• LogD (pH = 7.4): 1.21339
• Log P: 1.21339
• 摩尔折射率: 99.2274 cm^3
• 极化性: 38.87892 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.1
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3