N-[(3S,4R)-1-(2,4-dimethylquinoline-7-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 632880
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2cc3nc(cc(c3cc2)C)C)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc2c(c1)nc(cc2C)C
• InChI: InChI=1S/C21H27N3O2/c1-5-6-17-11-24(12-20(17)23-15(4)25)21(26)16-7-8-18-13(2)9-14(3)22-19(18)10-16/h7-10,17,20H,5-6,11-12H2,1-4H3,(H,23,25)/t17-,20-/m1/s1
• InChIKey: YERZAIODDXOFAO-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,4-dimethylquinoline-7-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2,4-dimethylquinoline-7-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(2,4-dimethyl-7-quinolinyl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.355906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3813791
• LogD (pH = 7.4): 2.4118075
• Log P: 2.41221
• 摩尔折射率: 102.0624 cm^3
• 极化性: 40.359356 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.61
• LOG S: -3.15
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4