(3R,7S,8aS)-3-(2-methylpropyl)-7-({[3-(methylsulfanyl)phenyl]methyl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 533707
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(SC)ccc1)CC(C)C
• Canonical SMILES: CSc1cccc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)CC(C)C
• InChI: InChI=1S/C19H27N3O2S/c1-12(2)7-16-19(24)22-11-14(9-17(22)18(23)21-16)20-10-13-5-4-6-15(8-13)25-3/h4-6,8,12,14,16-17,20H,7,9-11H2,1-3H3,(H,21,23)/t14-,16+,17-/m0/s1
• InChIKey: RTOLZWYNYHXECY-UAGQMJEPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,7S,8aS)-3-(2-methylpropyl)-7-({[3-(methylsulfanyl)phenyl]methyl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,7S,8aS)-3-(2-methylpropyl)-7-({[3-(methylsulfanyl)phenyl]methyl}amino)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3R,7S,8aS)-3-isobutyl-7-{[3-(methylthio)benzyl]amino}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 11.249447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9744563
• LogD (pH = 7.4): 0.5943177
• Log P: 1.984429
• 摩尔折射率: 101.079 cm^3
• 极化性: 39.793385 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -1.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4