(2S,4S)-4-amino-1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 562744
• 分子式: C15H18ClN5O2
• 平均质量: 335.78872
• 单一同位素质量: 335.11490252
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: Cc1nc2n(c1C(=O)N1C[C@H](C[C@H]1C(=O)NC)N)cc(cc2)Cl
• InChI: InChI=1S/C15H18ClN5O2/c1-8-13(21-6-9(16)3-4-12(21)19-8)15(23)20-7-10(17)5-11(20)14(22)18-2/h3-4,6,10-11H,5,7,17H2,1-2H3,(H,18,22)/t10-,11-/m0/s1
• InChIKey: CBNJFESUALFMOH-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.543116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.029443
• LogD (pH = 7.4): -2.7675283
• Log P: -1.0291511
• 摩尔折射率: 87.1472 cm^3
• 极化性: 32.904987 Å^3
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.26
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 2