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

• ChemBase编号: 687357
• 分子式: C22H26F2N2O
• 平均质量: 372.4514464
• 单一同位素质量: 372.2013199
• SMILES: N1(CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H26F2N2O/c23-20-7-4-18(12-21(20)24)14-25-10-1-8-22(15-25)9-11-26(16-22)13-17-2-5-19(27)6-3-17/h2-7,12,27H,1,8-11,13-16H2
• InChIKey: YOAYOTGZYVXDKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.753811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15720624
• LogD (pH = 7.4): 2.1797903
• Log P: 3.5330224
• 摩尔折射率: 104.4086 cm^3
• 极化性: 39.833855 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: -3.22
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4