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

• ChemBase编号: 638095
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(ccc1)C)COCc1ccccc1
• Canonical SMILES: Cc1cccc(c1)CN[C@@H]1CN2[C@@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-16-6-5-9-18(10-16)12-24-19-11-21-22(27)25-20(23(28)26(21)13-19)15-29-14-17-7-3-2-4-8-17/h2-10,19-21,24H,11-15H2,1H3,(H,25,27)/t19-,20-,21-/m0/s1
• InChIKey: YENYIHIBGNTVOF-ACRUOGEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.936247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.08395
• LogD (pH = 7.4): 0.41348183
• Log P: 1.9362128
• 摩尔折射率: 110.5952 cm^3
• 极化性: 43.27357 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: 3.16
• LOG S: -2.27
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7