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

• ChemBase编号: 576926
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(cc2c(c1)CCC2)OC)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C20H30N2O3S/c1-3-7-21-8-9-22(19-14-26(23,24)13-18(19)21)12-17-10-15-5-4-6-16(15)11-20(17)25-2/h10-11,18-19H,3-9,12-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: RSOCDDKQRHRLEY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-propyloctahydrothieno[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): 1.1888328
• LogD (pH = 7.4): 2.2140913
• Log P: 2.2709978
• 摩尔折射率: 104.21 cm^3
• 极化性: 41.666588 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5