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

• ChemBase编号: 447888
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(OCO4)cc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N2O5S/c21-18(13-3-4-16-17(7-13)25-11-24-16)20-6-5-19(8-12-1-2-12)14-9-26(22,23)10-15(14)20/h3-4,7,12,14-15H,1-2,5-6,8-11H2/t14-,15+/m1/s1
• InChIKey: DDEHHTKVGSZXMI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(cyclopropylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(cyclopropylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1,3-benzodioxol-5-ylcarbonyl)-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): -0.0053928467
• LogD (pH = 7.4): 0.29646355
• Log P: 0.3020595
• 摩尔折射率: 93.631 cm^3
• 极化性: 37.63711 Å^3
• 极化表面积: 76.15 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: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.29
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3