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

• ChemBase编号: 423398
• 分子式: C20H28F2N2O
• 平均质量: 350.4459264
• 单一同位素质量: 350.21696997
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(CC1)C(CC)CC
• Canonical SMILES: CCC(N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F)CC
• InChI: InChI=1S/C20H28F2N2O/c1-3-16(4-2)24-12-10-20(14-24)9-6-11-23(19(20)25)13-15-7-5-8-17(21)18(15)22/h5,7-8,16H,3-4,6,9-14H2,1-2H3
• InChIKey: CJCAQOJVEMMWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(pentan-3-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(pentan-3-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-(1-ethylpropyl)-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): 0.47615054
• LogD (pH = 7.4): 0.83448255
• Log P: 3.9703832
• 摩尔折射率: 95.8618 cm^3
• 极化性: 36.70927 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.95
• LOG S: -2.67
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3