[5-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 790579
• 分子式: C20H24F3N3O2
• 平均质量: 395.4186696
• 单一同位素质量: 395.18206168
• SMILES: C(c1cnc(N2CCC3(N(Cc4oc(cc4)CO)CCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: OCc1ccc(o1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O2/c21-20(22,23)15-2-5-18(24-12-15)25-10-7-19(8-11-25)6-1-9-26(19)13-16-3-4-17(14-27)28-16/h2-5,12,27H,1,6-11,13-14H2
• InChIKey: XGPCWIVGAUQXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)furan-2-yl]methanol
• 别名: [5-({8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]dec-1-yl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67578167
• LogD (pH = 7.4): 1.055234
• Log P: 2.6296666
• 摩尔折射率: 101.1955 cm^3
• 极化性: 37.214016 Å^3
• 极化表面积: 52.74 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: 2.95
• LOG S: -3.59
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5