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

• ChemBase编号: 608066
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(C(C)(C)C)cc1)COCc1ccccc1
• Canonical SMILES: O=C1[C@H](COCc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C26H33N3O3/c1-26(2,3)20-11-9-18(10-12-20)14-27-21-13-23-24(30)28-22(25(31)29(23)15-21)17-32-16-19-7-5-4-6-8-19/h4-12,21-23,27H,13-17H2,1-3H3,(H,28,30)/t21-,22-,23-/m0/s1
• InChIKey: JCUWRQANKZIEEA-VABKMULXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.99899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.047952995
• LogD (pH = 7.4): 1.4554452
• Log P: 2.9678476
• 摩尔折射率: 124.2199 cm^3
• 极化性: 48.79696 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: 4.49
• LOG S: -3.18
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8