(4aS,7aR)-1-(3,5-dimethyl-1H-indole-2-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 740485
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C20H27N3O3S/c1-4-7-22-8-9-23(18-12-27(25,26)11-17(18)22)20(24)19-14(3)15-10-13(2)5-6-16(15)21-19/h5-6,10,17-18,21H,4,7-9,11-12H2,1-3H3/t17-,18+/m1/s1
• InChIKey: WAXXRMKNKMNCTL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,5-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-(3,5-dimethyl-1H-indole-2-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.737487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.565689
• LogD (pH = 7.4): 1.8187816
• Log P: 1.823185
• 摩尔折射率: 106.2411 cm^3
• 极化性: 42.712093 Å^3
• 极化表面积: 73.48 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: 1
• Log P: 1.25
• LOG S: -3.11
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3