2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylacetamide

• ChemBase编号: 437084
• 分子式: C28H27N5O3
• 平均质量: 481.54568
• 单一同位素质量: 481.21138975
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n2c(nc1)cccc2)C)c1ccccc1)CCc1ncccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C28H27N5O3/c1-31(20-23-19-30-24-12-6-8-15-32(23)24)25(34)17-28(21-9-3-2-4-10-21)18-26(35)33(27(28)36)16-13-22-11-5-7-14-29-22/h2-12,14-15,19H,13,16-18,20H2,1H3
• InChIKey: JANLJYLTAQUTDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.604534
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.80108804
• LogD (pH = 7.4): 1.4576246
• Log P: 1.4838086
• 摩尔折射率: 135.232 cm^3
• 极化性: 51.748264 Å^3
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -5.51
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 8