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

• ChemBase编号: 430768
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)C2CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)C1CCC1)F
• InChI: InChI=1S/C21H27FN2O3/c1-27-17-6-7-18(22)16(12-17)13-23-10-3-8-21(20(23)26)9-11-24(14-21)19(25)15-4-2-5-15/h6-7,12,15H,2-5,8-11,13-14H2,1H3
• InChIKey: HVOFQVQQBIOIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclobutanecarbonyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclobutylcarbonyl)-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: 0
• LogD (pH = 5.5): 2.302841
• LogD (pH = 7.4): 2.3028414
• Log P: 2.3028414
• 摩尔折射率: 100.1646 cm^3
• 极化性: 38.551224 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3