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

• ChemBase编号: 505327
• 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)n(c2c(c1)cc(cc2)C)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc2c(n1C)ccc(c2)C
• InChI: InChI=1S/C18H23N3O3S/c1-12-4-5-14-13(8-12)9-15(20(14)3)18(22)21-7-6-19(2)16-10-25(23,24)11-17(16)21/h4-5,8-9,16-17H,6-7,10-11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: BPMCBESKFDPJAK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1,5-dimethyl-1H-indole-2-carbonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1,5-dimethylindole-2-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1,5-dimethyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5700595
• LogD (pH = 7.4): 0.6529434
• Log P: 0.65410936
• 摩尔折射率: 96.824 cm^3
• 极化性: 39.027412 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: 0.12
• LOG S: -3.25
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 1