3-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-methylpyridin-2-ol

• ChemBase编号: 652349
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)c(nc(cc1)C)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc(nc1O)C
• InChI: InChI=1S/C22H26FN3O2/c1-16-3-8-19(20(27)24-16)21(28)26-12-10-22(15-26)9-2-11-25(14-22)13-17-4-6-18(23)7-5-17/h3-8H,2,9-15H2,1H3,(H,24,27)
• InChIKey: XTMMWWFUPKAWFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-methylpyridin-2-ol
• IUPAC传统名: 3-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-methylpyridin-2-ol
• 别名: 3-{[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-6-methyl-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.186235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9196357
• LogD (pH = 7.4): 2.6931245
• Log P: 3.5407856
• 摩尔折射率: 107.2694 cm^3
• 极化性: 40.537457 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.18
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3