(2S,4S)-4-amino-1-[(6-acetamidoquinolin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 538113
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(n1)ccc(c2)NC(=O)C)N
• InChI: InChI=1S/C19H25N5O2/c1-3-21-19(26)18-9-14(20)10-24(18)11-16-5-4-13-8-15(22-12(2)25)6-7-17(13)23-16/h4-8,14,18H,3,9-11,20H2,1-2H3,(H,21,26)(H,22,25)/t14-,18-/m0/s1
• InChIKey: PTIQELPMTHTUKN-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(6-acetamidoquinolin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(6-acetamidoquinolin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-1-{[6-(acetylamino)quinolin-2-yl]methyl}-4-amino-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.28374
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9986875
• LogD (pH = 7.4): -1.9312346
• Log P: 0.0061785555
• 摩尔折射率: 100.6766 cm^3
• 极化性: 40.08471 Å^3
• 极化表面积: 100.35 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: 3
• Log P: 0.59
• LOG S: -2.29
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5