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

• ChemBase编号: 594302
• 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)NCc1c(C)cccc1)COCc1ccccc1
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@H]1C[C@@H](C2)NCc1ccccc1C
• InChI: InChI=1S/C23H27N3O3/c1-16-7-5-6-10-18(16)12-24-19-11-21-22(27)25-20(23(28)26(21)13-19)15-29-14-17-8-3-2-4-9-17/h2-10,19-21,24H,11-15H2,1H3,(H,25,27)/t19-,20-,21-/m0/s1
• InChIKey: NPLHTGCOURKJIY-ACRUOGEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.055829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0960712
• LogD (pH = 7.4): 0.38403046
• Log P: 1.9362128
• 摩尔折射率: 110.5952 cm^3
• 极化性: 43.273796 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: 3.11
• LOG S: -1.99
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7