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

• ChemBase编号: 858952
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)c2occc2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccco1)F
• InChI: InChI=1S/C21H23FN2O4/c1-27-16-5-6-17(22)15(12-16)13-23-9-3-7-21(20(23)26)8-10-24(14-21)19(25)18-4-2-11-28-18/h2,4-6,11-12H,3,7-10,13-14H2,1H3
• InChIKey: PIABYDCOCCUHFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9928975
• LogD (pH = 7.4): 1.9928977
• Log P: 1.9928977
• 摩尔折射率: 101.2258 cm^3
• 极化性: 38.21027 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.31
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3