1'-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase编号: 743929
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C21H19N3O3/c1-14-6-7-19-22-16(12-24(19)11-14)20(26)23-9-8-21(13-23)10-17(25)15-4-2-3-5-18(15)27-21/h2-7,11-12H,8-10,13H2,1H3
• InChIKey: XRWDRLOLEPOOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC传统名: 1'-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• 别名: 1'-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.526723
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9599187
• LogD (pH = 7.4): 1.9687093
• Log P: 1.9688231
• 摩尔折射率: 101.0289 cm^3
• 极化性: 37.817783 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.79
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 1