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

• ChemBase编号: 354143
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(C(C)(C)C)cc1)C
• Canonical SMILES: C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H27N3O2/c1-12-18(24)22-11-15(9-16(22)17(23)21-12)20-10-13-5-7-14(8-6-13)19(2,3)4/h5-8,12,15-16,20H,9-11H2,1-4H3,(H,21,23)/t12-,15-,16-/m0/s1
• InChIKey: SXDHKLZKODBYMB-RCBQFDQVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.376858
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3687427
• LogD (pH = 7.4): 0.1345968
• Log P: 1.6471579
• 摩尔折射率: 93.3124 cm^3
• 极化性: 36.671124 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -1.37
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4