(2S)-1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 423863
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(c(CN2[C@H](C(=O)N)CCC2)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCC[C@H]1C(=O)N)c1cccc(c1)C
• InChI: InChI=1S/C23H25N3O2/c1-15-5-3-6-17(11-15)22-18(14-26-10-4-7-21(26)23(24)27)12-16-8-9-19(28-2)13-20(16)25-22/h3,5-6,8-9,11-13,21H,4,7,10,14H2,1-2H3,(H2,24,27)/t21-/m0/s1
• InChIKey: URYFLXVKHBTVRA-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.991534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2661235
• LogD (pH = 7.4): 3.032366
• Log P: 3.7499175
• 摩尔折射率: 109.9837 cm^3
• 极化性: 45.307503 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.33
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5