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

• ChemBase编号: 433496
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C18H23N3O3S/c1-3-12-13-6-4-5-7-14(13)19-17(12)18(22)21-9-8-20(2)15-10-25(23,24)11-16(15)21/h4-7,15-16,19H,3,8-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: OMUAPDXXIVEUHD-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.392649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7869384
• LogD (pH = 7.4): 0.8737742
• Log P: 0.8750019
• 摩尔折射率: 96.5283 cm^3
• 极化性: 39.108437 Å^3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.36
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2