(3aS,6aR)-3-cyclopentyl-5-[(2-methoxyquinolin-3-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 396868
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1c(nc2c(c1)cccc2)OC)C1CCCC1
• Canonical SMILES: COc1nc2ccccc2cc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)C1CCCC1
• InChI: InChI=1S/C21H25N3O3/c1-26-20-15(10-14-6-2-5-9-17(14)22-20)11-23-12-18-19(13-23)27-21(25)24(18)16-7-3-4-8-16/h2,5-6,9-10,16,18-19H,3-4,7-8,11-13H2,1H3/t18-,19+/m0/s1
• InChIKey: UNQZSQDQGUTNMV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-cyclopentyl-5-[(2-methoxyquinolin-3-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-cyclopentyl-5-[(2-methoxyquinolin-3-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-cyclopentyl-5-[(2-methoxy-3-quinolinyl)methyl]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): 2.4734356
• LogD (pH = 7.4): 3.4546432
• Log P: 3.5050995
• 摩尔折射率: 101.0282 cm^3
• 极化性: 40.954872 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.27
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3