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

• ChemBase编号: 825624
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(cc(cc1)C)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-12(2)7-17-20(25)23-11-16(9-18(23)19(24)22-17)21-10-15-6-5-13(3)8-14(15)4/h5-6,8,12,16-18,21H,7,9-11H2,1-4H3,(H,22,24)/t16-,17+,18-/m0/s1
• InChIKey: RCJWDIGQEVSHNV-KSZLIROESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.554459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.664437
• LogD (pH = 7.4): 0.7919916
• Log P: 2.3830547
• 摩尔折射率: 98.4025 cm^3
• 极化性: 38.438038 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -1.43
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4