(2S)-1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 608394
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1[C@H](C(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C19H25N3O2/c1-4-20-19(24)16-6-5-7-22(16)11-15-10-14-9-12(2)8-13(3)17(14)21-18(15)23/h8-10,16H,4-7,11H2,1-3H3,(H,20,24)(H,21,23)/t16-/m0/s1
• InChIKey: ISRILIVGCAPSLV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: 1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.999222
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20408717
• LogD (pH = 7.4): 1.8875376
• Log P: 2.3167894
• 摩尔折射率: 98.0586 cm^3
• 极化性: 36.417103 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.43
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4