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

• ChemBase编号: 684158
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)n(c2c(c1C)cccc2C)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C19H25N3O3S/c1-12-6-5-7-14-13(2)18(21(4)17(12)14)19(23)22-9-8-20(3)15-10-26(24,25)11-16(15)22/h5-7,15-16H,8-11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: QQSKNXDJOYGKRI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(1,3,7-trimethyl-1H-indole-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(1,3,7-trimethylindole-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]octahydrothieno[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): 1.0767398
• LogD (pH = 7.4): 1.1662612
• Log P: 1.1675308
• 摩尔折射率: 101.8652 cm^3
• 极化性: 40.79215 Å^3
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.43
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 1