(4aR,7aS)-1-cyclopropanecarbonyl-4-(2-methoxy-4-methylbenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 401751
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)C)OC)CCN([C@@H]2C1)C(=O)C1CC1
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
• InChI: InChI=1S/C19H24N2O5S/c1-12-3-6-14(17(9-12)26-2)19(23)21-8-7-20(18(22)13-4-5-13)15-10-27(24,25)11-16(15)21/h3,6,9,13,15-16H,4-5,7-8,10-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: MMUPBBSOUVABCA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(2-methoxy-4-methylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(2-methoxy-4-methylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-(2-methoxy-4-methylbenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.260689
• LogD (pH = 7.4): 0.26068944
• Log P: 0.26068944
• 摩尔折射率: 99.0969 cm^3
• 极化性: 39.143677 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.53
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3