(2S,4S)-4-amino-1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 698043
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1([C@H](C(=O)NCCOc2c3nc(ccc3ccc2)C)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCOc1cccc2c1nc(C)cc2)C
• InChI: InChI=1S/C18H24N4O2/c1-12-6-7-13-4-3-5-16(17(13)21-12)24-9-8-20-18(23)15-10-14(19)11-22(15)2/h3-7,14-15H,8-11,19H2,1-2H3,(H,20,23)/t14-,15-/m0/s1
• InChIKey: PUWZRXLMZJAKDY-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.41278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7867916
• LogD (pH = 7.4): -1.5637865
• Log P: 0.38113502
• 摩尔折射率: 92.1183 cm^3
• 极化性: 37.66008 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.1
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5