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

• ChemBase编号: 678370
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(CC2CCCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)CC1CCCC1)F
• InChI: InChI=1S/C22H31FN2O2/c1-27-19-7-8-20(23)18(13-19)15-25-11-4-9-22(21(25)26)10-12-24(16-22)14-17-5-2-3-6-17/h7-8,13,17H,2-6,9-12,14-16H2,1H3
• InChIKey: UNOXOBSMPQEQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(cyclopentylmethyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopentylmethyl)-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): 0.026543869
• LogD (pH = 7.4): 0.3669241
• Log P: 3.521297
• 摩尔折射率: 105.0372 cm^3
• 极化性: 40.669537 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -3.02
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4