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

• ChemBase编号: 616123
• 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(Cc4c(F)cccc4)CCC3)CC2)c(nc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(n1)O)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C22H26FN3O2/c1-16-7-8-18(20(27)24-16)21(28)26-12-10-22(15-26)9-4-11-25(14-22)13-17-5-2-3-6-19(17)23/h2-3,5-8H,4,9-15H2,1H3,(H,24,27)
• InChIKey: DGCHIQBPSQZNPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.56

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.184773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0793428
• LogD (pH = 7.4): 2.8422663
• Log P: 3.5407856
• 摩尔折射率: 107.2694 cm^3
• 极化性: 40.53731 Å^3
• 极化表面积: 56.67 Å^2