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

• ChemBase编号: 835699
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(cc3)CCC4)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H26N2O4S/c1-25-10-9-20-7-8-21(18-13-26(23,24)12-17(18)20)19(22)16-6-5-14-3-2-4-15(14)11-16/h5-6,11,17-18H,2-4,7-10,12-13H2,1H3/t17-,18+/m1/s1
• InChIKey: OYLGVPVCMNCPQC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-(2-methoxyethyl)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): 0.7756087
• LogD (pH = 7.4): 0.85780346
• Log P: 0.8589588
• 摩尔折射率: 99.8468 cm^3
• 极化性: 39.34237 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.45
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4