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

• ChemBase编号: 699131
• 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)NCc1c(C)cccc1)[C@@H](O)C
• Canonical SMILES: C[C@@H]([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccccc1C)O
• InChI: InChI=1S/C17H23N3O3/c1-10-5-3-4-6-12(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+/m0/s1
• InChIKey: KXQDTHCZTXCEIK-CYUUQNCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.008669
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0470417
• LogD (pH = 7.4): -1.566901
• Log P: -0.014811869
• 摩尔折射率: 85.6502 cm^3
• 极化性: 33.626644 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: 0.82
• LOG S: 0.13
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4