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

• ChemBase编号: 854697
• 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)NCc1cc(c(cc1)C)C)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H23N3O3/c1-10-3-4-12(5-11(10)2)7-18-13-6-15-16(22)19-14(9-21)17(23)20(15)8-13/h3-5,13-15,18,21H,6-9H2,1-2H3,(H,19,22)/t13-,14+,15-/m0/s1
• InChIKey: HIDHPRWUNHOGCI-ZNMIVQPWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.851472
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9536653
• LogD (pH = 7.4): -1.4788327
• Log P: -0.011269047
• 摩尔折射率: 86.2726 cm^3
• 极化性: 33.55063 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: 1.01
• LOG S: -0.2
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4