2-(cyclopentylmethyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 642175
• 分子式: C21H28F2N2O
• 平均质量: 362.4566264
• 单一同位素质量: 362.21696997
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(CC2CCCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)CC1CCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H28F2N2O/c22-18-7-6-17(12-19(18)23)14-25-10-3-8-21(20(25)26)9-11-24(15-21)13-16-4-1-2-5-16/h6-7,12,16H,1-5,8-11,13-15H2
• InChIKey: KJGQNVJNBHDEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(cyclopentylmethyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopentylmethyl)-7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.32620084
• LogD (pH = 7.4): 0.6405482
• Log P: 3.82167
• 摩尔折射率: 98.7904 cm^3
• 极化性: 37.82506 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4