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

• ChemBase编号: 561000
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(cc1)C(C)C)COCc1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1)C
• InChI: InChI=1S/C25H31N3O3/c1-17(2)20-10-8-18(9-11-20)13-26-21-12-23-24(29)27-22(25(30)28(23)14-21)16-31-15-19-6-4-3-5-7-19/h3-11,17,21-23,26H,12-16H2,1-2H3,(H,27,29)/t21-,22-,23-/m0/s1
• InChIKey: LILAGOIKUOKVBM-VABKMULXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.004661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3511937
• LogD (pH = 7.4): 1.1478695
• Log P: 2.6678004
• 摩尔折射率: 119.7448 cm^3
• 极化性: 46.955456 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.09
• LOG S: -2.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7