(4aS,7aR)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 700588
• 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(CCN2Cc1cc(OC2CCCC2)ccc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C20H30N2O3S/c1-2-21-10-11-22(20-15-26(23,24)14-19(20)21)13-16-6-5-9-18(12-16)25-17-7-3-4-8-17/h5-6,9,12,17,19-20H,2-4,7-8,10-11,13-15H2,1H3/t19-,20+/m1/s1
• InChIKey: IMHHYERQKGVOPR-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(cyclopentyloxy)benzyl]-4-ethyloctahydrothieno[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): 1.1760215
• LogD (pH = 7.4): 2.0571878
• Log P: 2.0954916
• 摩尔折射率: 103.218 cm^3
• 极化性: 41.82232 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: 2.29
• LOG S: -2.91
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5