N-[(3S,4R)-1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 816357
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1c(C)nc2n1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-14-7-9-17(10-8-14)18-12-25(13-19(18)24-16(3)27)22(28)21-15(2)23-20-6-4-5-11-26(20)21/h4-11,18-19H,12-13H2,1-3H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: MCWXUFYEFFIPGD-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.511592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1394552
• LogD (pH = 7.4): 1.2046249
• Log P: 1.2055267
• 摩尔折射率: 108.79 cm^3
• 极化性: 40.778652 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3