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

• ChemBase编号: 754810
• 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(cc(cc1)C)C)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1C)C
• InChI: InChI=1S/C23H27N3O3/c1-14-3-6-17(15(2)9-14)12-24-18-11-21-22(28)25-20(23(29)26(21)13-18)10-16-4-7-19(27)8-5-16/h3-9,18,20-21,24,27H,10-13H2,1-2H3,(H,25,28)/t18-,20-,21-/m0/s1
• InChIKey: RQVAQVUTOZJMLQ-JBACZVJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.612102
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5625886
• LogD (pH = 7.4): 0.8959194
• Log P: 2.0743716
• 摩尔折射率: 111.3288 cm^3
• 极化性: 43.11151 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: 2.71
• LOG S: -1.96
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5