2-({3-azaspiro[5.5]undecan-9-yl}amino)-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 426869
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(C(CNC2CCC3(CC2)CCNCC3)O)cnccc1
• Canonical SMILES: OC(c1cccnc1)CNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H27N3O/c21-16(14-2-1-9-19-12-14)13-20-15-3-5-17(6-4-15)7-10-18-11-8-17/h1-2,9,12,15-16,18,20-21H,3-8,10-11,13H2
• InChIKey: BJGUULQUVKKPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-azaspiro[5.5]undecan-9-yl}amino)-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-{3-azaspiro[5.5]undecan-9-ylamino}-1-(pyridin-3-yl)ethanol
• 别名: 2-(3-azaspiro[5.5]undec-9-ylamino)-1-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 13.869551
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.4994836
• LogD (pH = 7.4): -4.092294
• Log P: 0.9299798
• 摩尔折射率: 84.3797 cm^3
• 极化性: 33.745235 Å^3
• 极化表面积: 57.18 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: 4
• 质子供体: 3
• Log P: 0.9
• LOG S: 0.23
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4