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

• ChemBase编号: 706089
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)C2CCCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)C1CCCC1)F
• InChI: InChI=1S/C22H29FN2O3/c1-28-18-7-8-19(23)17(13-18)14-24-11-4-9-22(21(24)27)10-12-25(15-22)20(26)16-5-2-3-6-16/h7-8,13,16H,2-6,9-12,14-15H2,1H3
• InChIKey: FSAFJPXNKSGODT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentanecarbonyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopentanecarbonyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopentylcarbonyl)-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): 2.7474093
• LogD (pH = 7.4): 2.74741
• Log P: 2.7474103
• 摩尔折射率: 104.7656 cm^3
• 极化性: 40.38504 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: 2.32
• LOG S: -3.21
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3