7-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 500536
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(c(ncc1)C)c1c(CN2C(=O)CCC3(C2)COCC3)cccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1n1ccnc1C)COCC2
• InChI: InChI=1S/C19H23N3O2/c1-15-20-9-10-22(15)17-5-3-2-4-16(17)12-21-13-19(7-6-18(21)23)8-11-24-14-19/h2-5,9-10H,6-8,11-14H2,1H3
• InChIKey: CUPPWISNVNABJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37952292
• LogD (pH = 7.4): 1.1975372
• Log P: 1.331134
• 摩尔折射率: 102.4213 cm^3
• 极化性: 36.190735 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.68
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3