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

• ChemBase编号: 422211
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: N1(CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N2O2/c22-19-5-2-16(10-20(19)23)11-24-8-1-6-21(14-24)7-9-25(15-21)12-17-3-4-18(13-26)27-17/h2-5,10,26H,1,6-9,11-15H2
• InChIKey: CLJJNFVLWGWEBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3948715
• LogD (pH = 7.4): 1.0879595
• Log P: 2.6852
• 摩尔折射率: 101.512 cm^3
• 极化性: 38.59003 Å^3
• 极化表面积: 39.85 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: 3.17
• LOG S: -2.61
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5