3-({7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenol

• ChemBase编号: 509426
• 分子式: C22H26F2N2O
• 平均质量: 372.4514464
• 单一同位素质量: 372.2013199
• SMILES: c1(c(c(F)ccc1)F)CN1CC2(CN(Cc3cc(O)ccc3)CC2)CCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H26F2N2O/c23-20-7-2-5-18(21(20)24)14-25-10-3-8-22(15-25)9-11-26(16-22)13-17-4-1-6-19(27)12-17/h1-2,4-7,12,27H,3,8-11,13-16H2
• InChIKey: YZDBFPJLXIVRNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.623852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13756073
• LogD (pH = 7.4): 2.48374
• Log P: 3.6824725
• 摩尔折射率: 104.4086 cm^3
• 极化性: 39.833736 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -3.23
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4