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

• ChemBase编号: 619652
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(cc1)C(C)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H31N3O2/c1-13(2)9-18-21(26)24-12-17(10-19(24)20(25)23-18)22-11-15-5-7-16(8-6-15)14(3)4/h5-8,13-14,17-19,22H,9-12H2,1-4H3,(H,23,25)/t17-,18+,19-/m0/s1
• InChIKey: KUKLQQLDIZKQQP-OTWHNJEPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.478127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41790366
• LogD (pH = 7.4): 1.0810798
• Log P: 2.601221
• 摩尔折射率: 102.5109 cm^3
• 极化性: 40.355644 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: 3.89
• LOG S: -1.9
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4