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

• ChemBase编号: 375280
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(cc2c(c1)CCC2)OCC)C
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C19H28N2O3S/c1-3-24-19-10-15-6-4-5-14(15)9-16(19)11-21-8-7-20(2)17-12-25(22,23)13-18(17)21/h9-10,17-18H,3-8,11-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: VRFBPJIFXCBYKC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyloctahydrothieno[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): 1.0529258
• LogD (pH = 7.4): 1.7273173
• Log P: 1.7484753
• 摩尔折射率: 99.686 cm^3
• 极化性: 39.82618 Å^3
• 极化表面积: 49.85 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: 1.92
• LOG S: -2.49
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4