1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 718094
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(C(=O)Cn2cncc2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)Cn1cncc1)F
• InChI: InChI=1S/C21H27FN4O2/c1-28-18-3-4-19(22)17(11-18)12-24-8-2-5-21(14-24)6-9-26(15-21)20(27)13-25-10-7-23-16-25/h3-4,7,10-11,16H,2,5-6,8-9,12-15H2,1H3
• InChIKey: KDCHDWSONZXDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(imidazol-1-yl)ethanone
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(1H-imidazol-1-ylacetyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2650756
• LogD (pH = 7.4): 0.90879846
• Log P: 1.4541308
• 摩尔折射率: 105.6835 cm^3
• 极化性: 40.45992 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.03
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4