2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylacetamide

• ChemBase编号: 345297
• 分子式: C26H27FN4O3
• 平均质量: 462.5159832
• 单一同位素质量: 462.20671896
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1n2c(nc1)cccc2)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(Cc2cnc3n2cccc3)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C26H27FN4O3/c1-29(17-21-16-28-22-11-4-5-12-30(21)22)23(32)14-26(18-7-6-8-19(27)13-18)15-24(33)31(25(26)34)20-9-2-3-10-20/h4-8,11-13,16,20H,2-3,9-10,14-15,17H2,1H3
• InChIKey: KQKFLLGKLJAUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.574831
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5171382
• LogD (pH = 7.4): 2.130327
• Log P: 2.1559272
• 摩尔折射率: 125.2287 cm^3
• 极化性: 47.53808 Å^3
• 极化表面积: 74.99 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -5.76
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 6