2-(4-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 850499
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C2(CCN(c3nc(ccc3)C)CC2)CCC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC21CCN(CC2)c1cccc(n1)C
• InChI: InChI=1S/C23H31N3O2/c1-19-4-2-5-22(24-19)25-14-11-23(12-15-25)10-3-13-26(23)18-20-6-8-21(9-7-20)28-17-16-27/h2,4-9,27H,3,10-18H2,1H3
• InChIKey: BJZPBKQEDVPTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[8-(6-methyl-2-pyridinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8942343
• LogD (pH = 7.4): 0.6387449
• Log P: 2.8225172
• 摩尔折射率: 113.4845 cm^3
• 极化性: 43.551846 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.31
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6