2,2-dimethyl-N-({1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}methyl)propanamide

• ChemBase编号: 795488
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(Cc2c3c(nccc3)c(cc2)C)CC(CNC(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H29N3O/c1-15-7-8-17(18-6-5-10-22-19(15)18)14-24-11-9-16(13-24)12-23-20(25)21(2,3)4/h5-8,10,16H,9,11-14H2,1-4H3,(H,23,25)
• InChIKey: KGNXYKCFYQKUJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-({1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}methyl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-({1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}methyl)propanamide
• 别名: 2,2-dimethyl-N-({1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.817161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14616553
• LogD (pH = 7.4): 1.5751563
• Log P: 3.4728682
• 摩尔折射率: 102.2094 cm^3
• 极化性: 41.020275 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.7
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5