N-{[(2S,4S)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}pentanamide

• ChemBase编号: 374592
• 分子式: C18H22ClFN4O2
• 平均质量: 380.8442832
• 单一同位素质量: 380.14153186
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)CCCC
• Canonical SMILES: CCCCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1cn2c(n1)ccc(c2)Cl)F
• InChI: InChI=1S/C18H22ClFN4O2/c1-2-3-4-17(25)21-8-14-7-13(20)10-24(14)18(26)15-11-23-9-12(19)5-6-16(23)22-15/h5-6,9,11,13-14H,2-4,7-8,10H2,1H3,(H,21,25)/t13-,14-/m0/s1
• InChIKey: NDAZIIKDVNBASI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}pentanamide
• IUPAC传统名: N-{[(2S,4S)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-fluoropyrrolidin-2-yl]methyl}pentanamide
• 别名: N-({(2S,4S)-1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-fluoropyrrolidin-2-yl}methyl)pentanamide

理论计算性质

JChem

• Acid pKa: 14.657241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8637216
• LogD (pH = 7.4): 1.8678782
• Log P: 1.8679315
• 摩尔折射率: 97.3005 cm^3
• 极化性: 36.709145 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.93
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 6