(4aS,7aR)-1-{[3-(propan-2-yloxy)phenyl]methyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 523004
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(OC(C)C)ccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H30N2O3S/c1-4-8-20-9-10-21(19-14-25(22,23)13-18(19)20)12-16-6-5-7-17(11-16)24-15(2)3/h5-7,11,15,18-19H,4,8-10,12-14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: JIZIYPHZZCUDLU-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[3-(propan-2-yloxy)phenyl]methyl}-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-isopropoxyphenyl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-isopropoxybenzyl)-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): 0.9041132
• LogD (pH = 7.4): 1.9726617
• Log P: 2.0366952
• 摩尔折射率: 100.4962 cm^3
• 极化性: 40.708897 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.74
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6