(3R,4R)-3-cyclopropyl-1-(2-methoxyquinoline-4-carbonyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 592985
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2c3c(nc(c2)OC)cccc3)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C19H22N2O3/c1-12-10-21(11-19(12,23)13-7-8-13)18(22)15-9-17(24-2)20-16-6-4-3-5-14(15)16/h3-6,9,12-13,23H,7-8,10-11H2,1-2H3/t12-,19+/m1/s1
• InChIKey: LUVMSSKQHDHEPY-BLVKFPJESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-(2-methoxyquinoline-4-carbonyl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-(2-methoxyquinoline-4-carbonyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[(2-methoxyquinolin-4-yl)carbonyl]-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3074408
• LogD (pH = 7.4): 2.3074484
• Log P: 2.3074486
• 摩尔折射率: 90.7347 cm^3
• 极化性: 36.190998 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 1.92
• LOG S: -3.22
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3