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

• ChemBase编号: 627479
• 分子式: C17H20ClN3O3S
• 平均质量: 381.877
• 单一同位素质量: 381.0913902
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC)[nH]c2c(c1Cl)cccc2
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C17H20ClN3O3S/c1-2-20-7-8-21(14-10-25(23,24)9-13(14)20)17(22)16-15(18)11-5-3-4-6-12(11)19-16/h3-6,13-14,19H,2,7-10H2,1H3/t13-,14+/m1/s1
• InChIKey: AZELJDQGSUDSEQ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.9
• LOG S: -2.75
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 96.4395 cm^3
• 极化性: 39.27019 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
• Acid pKa: 11.2698345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7619983
• LogD (pH = 7.4): 0.8761444
• Log P: 0.87786454