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

• ChemBase编号: 714525
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(cc1)C)[C@H](O)C
• Canonical SMILES: Cc1ccc(cc1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)[C@H](O)C
• InChI: InChI=1S/C17H23N3O3/c1-10-3-5-12(6-4-10)8-18-13-7-14-16(22)19-15(11(2)21)17(23)20(14)9-13/h3-6,11,13-15,18,21H,7-9H2,1-2H3,(H,19,22)/t11-,13+,14+,15+/m1/s1
• InChIKey: ZCFVFEUPJZKRMI-UNQGMJICSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-{[(4-methylphenyl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-{[(4-methylphenyl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-[(4-methylbenzyl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.957245
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0400991
• LogD (pH = 7.4): -1.5498829
• Log P: -0.014811869
• 摩尔折射率: 85.6502 cm^3
• 极化性: 33.62639 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.87
• LOG S: -0.87
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4