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

• ChemBase编号: 661150
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(C(C)(C)C)cc1)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)C
• InChI: InChI=1S/C22H33N3O2/c1-14(2)10-18-21(27)25-13-17(11-19(25)20(26)24-18)23-12-15-6-8-16(9-7-15)22(3,4)5/h6-9,14,17-19,23H,10-13H2,1-5H3,(H,24,26)/t17-,18+,19-/m0/s1
• InChIKey: XBYMJPYCBYYKRA-OTWHNJEPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.471161
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.114663385
• LogD (pH = 7.4): 1.388659
• Log P: 2.901268
• 摩尔折射率: 106.986 cm^3
• 极化性: 42.197277 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: 4.29
• LOG S: -2.09
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5