1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 610285
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-15-19(23-11-4-3-10-20(23)22-15)14-21(25)24-12-6-9-18(24)16-7-5-8-17(13-16)26-2/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3
• InChIKey: WOHNHRSPJXTUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-{2-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-2-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4009316
• LogD (pH = 7.4): 2.0956511
• Log P: 2.121445
• 摩尔折射率: 101.6156 cm^3
• 极化性: 38.685196 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.28
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4