3-amino-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 839454
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN1CC(C(=O)O)(CC1)N)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCC(C1)(N)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-14-2-3-15-11-16(12-23-5-4-20(21,13-23)19(25)26)18(22-17(15)10-14)24-6-8-27-9-7-24/h2-3,10-11H,4-9,12-13,21H2,1H3,(H,25,26)
• InChIKey: FOZCKPIQJJWFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3617865
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.62243694
• LogD (pH = 7.4): -0.44746205
• Log P: -0.44733468
• 摩尔折射率: 104.0206 cm^3
• 极化性: 41.046185 Å^3
• 极化表面积: 91.92 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: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.85
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 4