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

• ChemBase编号: 507971
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1c3c(nc(c1)C)cccc3)C2)CCc1ncccc1
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C22H22N4O2/c1-15-12-19(17-7-2-3-8-18(17)24-15)25-13-20-21(14-25)28-22(27)26(20)11-9-16-6-4-5-10-23-16/h2-8,10,12,20-21H,9,11,13-14H2,1H3/t20-,21+/m0/s1
• InChIKey: LYDRQIUJMMWTML-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(2-methylquinolin-4-yl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(2-methylquinolin-4-yl)-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(2-methylquinolin-4-yl)-3-(2-pyridin-2-ylethyl)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): 1.0013385
• LogD (pH = 7.4): 1.613919
• Log P: 2.836914
• 摩尔折射率: 104.9486 cm^3
• 极化性: 41.86761 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4