7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 841091
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC21CNCC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CNCC2)F
• InChI: InChI=1S/C16H21FN2O2/c1-21-13-3-4-14(17)12(9-13)10-19-8-2-5-16(15(19)20)6-7-18-11-16/h3-4,9,18H,2,5-8,10-11H2,1H3
• InChIKey: IDIIVWOQGDMOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7683026
• LogD (pH = 7.4): -1.4826835
• Log P: 1.4685344
• 摩尔折射率: 78.5985 cm^3
• 极化性: 30.36903 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.69
• LOG S: -2.78
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3