(4aS,7aR)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 404079
• 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)Cc3cc4c(OCO4)cc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O5S/c22-19(8-14-3-4-17-18(7-14)26-12-25-17)21-6-5-20(9-13-1-2-13)15-10-27(23,24)11-16(15)21/h3-4,7,13,15-16H,1-2,5-6,8-12H2/t15-,16+/m1/s1
• InChIKey: MXVRVAXFXAIYDA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1,3-benzodioxol-5-ylacetyl)-4-(cyclopropylmethyl)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): -0.12944598
• LogD (pH = 7.4): 0.2736653
• Log P: 0.2822249
• 摩尔折射率: 97.6824 cm^3
• 极化性: 39.675026 Å^3
• 极化表面积: 76.15 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: 1.45
• LOG S: -3.3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4