5-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-ol

• ChemBase编号: 557310
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: N1(C(=O)c2cnc(cc2)O)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: Oc1ccc(cn1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H23F2N3O2/c22-17-4-1-3-16(19(17)23)12-25-9-2-7-21(13-25)8-10-26(14-21)20(28)15-5-6-18(27)24-11-15/h1,3-6,11H,2,7-10,12-14H2,(H,24,27)
• InChIKey: ZKDLASVEOYKFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-ol
• IUPAC传统名: 5-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-ol
• 别名: 5-{[7-(2,3-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.276231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0313661
• LogD (pH = 7.4): 2.6130767
• Log P: 2.9021173
• 摩尔折射率: 102.8943 cm^3
• 极化性: 38.48409 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: 3.01
• LOG S: -4.23
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3