7-[(3,4-difluorophenyl)methyl]-2-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 682568
• 分子式: C21H24F2N2O3
• 平均质量: 390.4236664
• 单一同位素质量: 390.17549908
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N2O3/c22-18-5-2-15(10-19(18)23)11-25-8-1-6-21(20(25)27)7-9-24(14-21)12-16-3-4-17(13-26)28-16/h2-5,10,26H,1,6-9,11-14H2
• InChIKey: FJUWDHPEGFLLPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-{[5-(hydroxymethyl)-2-furyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.72602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1127815
• LogD (pH = 7.4): 0.47952142
• Log P: 2.0893266
• 摩尔折射率: 101.3433 cm^3
• 极化性: 38.33585 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.31
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5