(4aS,7aR)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 584972
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)OCCO2)C(C)C
• InChI: InChI=1S/C19H26N2O5S/c1-13(2)19(22)21-6-5-20(15-11-27(23,24)12-16(15)21)10-14-3-4-17-18(9-14)26-8-7-25-17/h3-4,9,13,15-16H,5-8,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: XTAFNBCQRNKOCY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-isobutyryloctahydrothieno[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): 0.48843995
• LogD (pH = 7.4): 0.5247194
• Log P: 0.5252021
• 摩尔折射率: 100.023 cm^3
• 极化性: 40.39301 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: 1.13
• LOG S: -3.04
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3