(2S,4S)-4-amino-N-ethyl-1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 711749
• 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)NCC)C[C@@H](C1)N)Cc1c(nc2c(c1)ccc(c2)C)O
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc2ccc(cc2nc1O)C)N
• InChI: InChI=1S/C18H24N4O2/c1-3-20-18(24)16-8-14(19)10-22(16)9-13-7-12-5-4-11(2)6-15(12)21-17(13)23/h4-7,14,16H,3,8-10,19H2,1-2H3,(H,20,24)(H,21,23)/t14-,16-/m0/s1
• InChIKey: UVIYWKXJMQKLBU-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.703198
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8417397
• LogD (pH = 7.4): -0.46189868
• Log P: 1.3306727
• 摩尔折射率: 93.6714 cm^3
• 极化性: 37.57918 Å^3
• 极化表面积: 91.48 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: 5
• 质子供体: 3
• Log P: 1.68
• LOG S: -3.03
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 4