N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase编号: 467251
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccc(cc1)C)N[C@H]1[C@@H](CNC1)O
• Canonical SMILES: O[C@@H]1CNC[C@H]1NC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C21H21N3O2/c1-13-6-8-14(9-7-13)18-10-16(15-4-2-3-5-17(15)23-18)21(26)24-19-11-22-12-20(19)25/h2-10,19-20,22,25H,11-12H2,1H3,(H,24,26)/t19-,20-/m1/s1
• InChIKey: AXYLOCFSJHGSFF-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(4-methylphenyl)quinoline-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(4-methylphenyl)quinoline-4-carboxamide
• 别名: N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-2-(4-methylphenyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.154014
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.55012417
• LogD (pH = 7.4): 0.4038753
• Log P: 2.6452177
• 摩尔折射率: 100.1479 cm^3
• 极化性: 41.338943 Å^3
• 极化表面积: 74.25 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: 3
• Log P: 1.95
• LOG S: -3.4
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3