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

• ChemBase编号: 674731
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(cc(cc1)C)C)COCc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-16-8-9-19(17(2)10-16)12-25-20-11-22-23(28)26-21(24(29)27(22)13-20)15-30-14-18-6-4-3-5-7-18/h3-10,20-22,25H,11-15H2,1-2H3,(H,26,28)/t20-,21-,22-/m0/s1
• InChIKey: SCGYKWMHPVNNTE-FKBYEOEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.073169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5977391
• LogD (pH = 7.4): 0.8587995
• Log P: 2.449634
• 摩尔折射率: 115.6364 cm^3
• 极化性: 45.037952 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -2.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7