2-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 724265
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C19H23FN4O3/c1-13-4-2-5-14-21-15(16(20)24(13)14)17(26)23-9-7-19(12-23)6-3-8-22(10-11-25)18(19)27/h2,4-5,25H,3,6-12H2,1H3
• InChIKey: LAQWWAHVUUOAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0638541
• LogD (pH = 7.4): -0.06377441
• Log P: -0.063773386
• 摩尔折射率: 98.662 cm^3
• 极化性: 36.455593 Å^3
• 极化表面积: 78.15 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: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.04
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3