(2R)-N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-hydroxy-2-(naphthalen-2-yl)acetamide

• ChemBase编号: 726752
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)[C@@H](c1cc3c(cc1)cccc3)O)C2
• Canonical SMILES: O[C@H](c1ccc2c(c1)cccc2)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C20H21N3O4/c1-22-11-17(24)23-10-15(9-16(23)20(22)27)21-19(26)18(25)14-7-6-12-4-2-3-5-13(12)8-14/h2-8,15-16,18,25H,9-11H2,1H3,(H,21,26)/t15-,16-,18+/m0/s1
• InChIKey: DIRZXTARRYCXGG-XYJFISCASA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-hydroxy-2-(naphthalen-2-yl)acetamide
• IUPAC传统名: (2R)-N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-hydroxy-2-(naphthalen-2-yl)acetamide
• 别名: (2R)-2-hydroxy-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-naphthyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.403174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47253534
• LogD (pH = 7.4): -0.47253957
• Log P: -0.47253528
• 摩尔折射率: 97.6162 cm^3
• 极化性: 39.02996 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.91
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3