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

• ChemBase编号: 574420
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)n(c2c(c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C18H23N3O4S/c1-19-6-7-21(17-11-26(23,24)10-16(17)19)18(22)15-8-12-4-5-13(25-3)9-14(12)20(15)2/h4-5,8-9,16-17H,6-7,10-11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: BGLNWWKNVFGPJD-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10022911
• LogD (pH = 7.4): -0.01813704
• Log P: -0.016983317
• 摩尔折射率: 98.246 cm^3
• 极化性: 39.792793 Å^3
• 极化表面积: 71.85 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: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.9
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2