N-[(3S,4R)-1-(2-methylquinolin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 675100
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(c2c3c(nc(c2)C)cccc3)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C19H25N3O/c1-12(2)16-10-22(11-18(16)21-14(4)23)19-9-13(3)20-17-8-6-5-7-15(17)19/h5-9,12,16,18H,10-11H2,1-4H3,(H,21,23)/t16-,18+/m0/s1
• InChIKey: LHEUJDGKGXIPIV-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-methylquinolin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(2-methylquinolin-4-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(2-methyl-4-quinolinyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.909026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7615036
• LogD (pH = 7.4): 1.3629904
• Log P: 2.5512905
• 摩尔折射率: 92.5256 cm^3
• 极化性: 36.921535 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.57
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3