8-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 753954
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12nc(cn1ccc(c2)C)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C18H23N3O2/c1-14-4-8-20-12-15(19-16(20)11-14)13-21-9-7-18(5-2-10-23-18)6-3-17(21)22/h4,8,11-12H,2-3,5-7,9-10,13H2,1H3
• InChIKey: WXCZDBQIGCJGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.60051924
• LogD (pH = 7.4): 1.1371751
• Log P: 1.1520543
• 摩尔折射率: 89.1743 cm^3
• 极化性: 33.90911 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.84
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2