2-cyclopentanecarbonyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 325863
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: N1(C(=O)C2CCCC2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)C1CCCC1)F
• InChI: InChI=1S/C22H31FN2O2/c1-27-19-7-8-20(23)18(13-19)14-24-11-4-9-22(15-24)10-12-25(16-22)21(26)17-5-2-3-6-17/h7-8,13,17H,2-6,9-12,14-16H2,1H3
• InChIKey: HXFFOHVYEKZHPL-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]decane
• IUPAC传统名: 2-cyclopentanecarbonyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(cyclopentylcarbonyl)-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1478859
• LogD (pH = 7.4): 2.8573277
• Log P: 3.3432834
• 摩尔折射率: 104.9343 cm^3
• 极化性: 40.669605 Å^3
• 极化表面积: 32.78 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: 3.46
• LOG S: -2.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3