(3aS,6aR)-5-(2-methylquinolin-4-yl)-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 330314
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1c3c(nc(c1)C)cccc3)C2)Cc1ncccc1
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1
• InChI: InChI=1S/C21H20N4O2/c1-14-10-18(16-7-2-3-8-17(16)23-14)24-12-19-20(13-24)27-21(26)25(19)11-15-6-4-5-9-22-15/h2-10,19-20H,11-13H2,1H3/t19-,20+/m0/s1
• InChIKey: DHIVUNHBORRQEB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(2-methylquinolin-4-yl)-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(2-methylquinolin-4-yl)-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(2-methyl-4-quinolinyl)-3-(2-pyridinylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79071635
• LogD (pH = 7.4): 1.3772652
• Log P: 2.5999014
• 摩尔折射率: 100.2492 cm^3
• 极化性: 40.022526 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.61
• LOG S: -4.21
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3