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

• ChemBase编号: 759663
• 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)C)CCN([C@H]2C1)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C19H26N2O4S/c1-13(22)21-7-6-20(17-11-26(23,24)12-18(17)21)10-16-8-14-4-3-5-15(14)9-19(16)25-2/h8-9,17-18H,3-7,10-12H2,1-2H3/t17-,18+/m0/s1
• InChIKey: BHDUSSXJVLOROZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5521855
• LogD (pH = 7.4): 0.61765975
• Log P: 0.61856174
• 摩尔折射率: 99.2086 cm^3
• 极化性: 39.53548 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.34
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3