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

• ChemBase编号: 487711
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(ccc1)C)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cccc(c1)C
• InChI: InChI=1S/C16H21N3O3/c1-10-3-2-4-11(5-10)7-17-12-6-14-15(21)18-13(9-20)16(22)19(14)8-12/h2-5,12-14,17,20H,6-9H2,1H3,(H,18,21)/t12-,13+,14-/m0/s1
• InChIKey: RZEVPKLFVZGOSF-MJBXVCDLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.829612
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4514222
• LogD (pH = 7.4): -1.9539142
• Log P: -0.5236964
• 摩尔折射率: 81.2314 cm^3
• 极化性: 31.790113 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: 0.56
• LOG S: 0.17
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4