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

• ChemBase编号: 472908
• 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(CCN2Cc1c(c(cc(c1)C)C)OC)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(C)cc(c1OC)C
• InChI: InChI=1S/C19H30N2O3S/c1-5-6-20-7-8-21(18-13-25(22,23)12-17(18)20)11-16-10-14(2)9-15(3)19(16)24-4/h9-10,17-18H,5-8,11-13H2,1-4H3/t17-,18+/m1/s1
• InChIKey: OGIVRFNBNBBGKC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-methoxy-3,5-dimethylbenzyl)-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): 1.1707996
• LogD (pH = 7.4): 2.2280612
• Log P: 2.290155
• 摩尔折射率: 101.4112 cm^3
• 极化性: 40.55583 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: 2.25
• LOG S: -2.79
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5