(4aS,7aR)-1-(1,7-dimethyl-1H-indole-2-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 621046
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C20H27N3O3S/c1-4-8-22-9-10-23(18-13-27(25,26)12-17(18)22)20(24)16-11-15-7-5-6-14(2)19(15)21(16)3/h5-7,11,17-18H,4,8-10,12-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: UUVLLCARCNIPNI-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1,7-dimethyl-1H-indole-2-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1,7-dimethylindole-2-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2873346
• LogD (pH = 7.4): 1.5292902
• Log P: 1.5334396
• 摩尔折射率: 106.0966 cm^3
• 极化性: 42.70974 Å^3
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.05
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3