5-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-ol

• ChemBase编号: 827956
• 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(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Oc1ccc(cn1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H23F2N3O2/c22-17-4-2-15(10-18(17)23)12-25-8-1-6-21(13-25)7-9-26(14-21)20(28)16-3-5-19(27)24-11-16/h2-5,10-11H,1,6-9,12-14H2,(H,24,27)
• InChIKey: SHMDELXUSIQYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-ol
• IUPAC传统名: 5-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-ol
• 别名: 5-{[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.276341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8596622
• LogD (pH = 7.4): 2.5172238
• Log P: 2.9021173
• 摩尔折射率: 102.8943 cm^3
• 极化性: 38.48423 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: -4.81
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3