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

• ChemBase编号: 669307
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(ccc1)C)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cccc(c1)C
• InChI: InChI=1S/C22H25N3O3/c1-14-3-2-4-16(9-14)12-23-17-11-20-21(27)24-19(22(28)25(20)13-17)10-15-5-7-18(26)8-6-15/h2-9,17,19-20,23,26H,10-13H2,1H3,(H,24,27)/t17-,19-,20-/m0/s1
• InChIKey: BJBOULZDRQYDJX-IHPCNDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.593357
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0490025
• LogD (pH = 7.4): 0.44933805
• Log P: 1.5924138
• 摩尔折射率: 106.2876 cm^3
• 极化性: 41.34752 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.26
• LOG S: -1.72
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5