(2S,4S)-4-amino-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 362806
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1nc2n(c1F)ccc(c2)C
• InChI: InChI=1S/C17H22FN5O2/c1-9(2)20-16(24)12-7-11(19)8-23(12)17(25)14-15(18)22-5-4-10(3)6-13(22)21-14/h4-6,9,11-12H,7-8,19H2,1-3H3,(H,20,24)/t11-,12-/m0/s1
• InChIKey: AWIWGSVWIHZGNY-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.21
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: -0.98

JChem

• 摩尔折射率: 91.8809 cm^3
• 极化性: 34.37163 Å^3
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.3574915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9201586
• LogD (pH = 7.4): -1.7179978
• Log P: 0.019553734