9-[6-(3-fluorophenyl)pyridine-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 545821
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cnc(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C21H23FN2O3/c22-17-4-1-3-15(13-17)18-7-6-16(14-23-18)20(26)24-10-8-21(9-11-24)19(25)5-2-12-27-21/h1,3-4,6-7,13-14,19,25H,2,5,8-12H2
• InChIKey: ASFKTBVWVLFTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-(3-fluorophenyl)pyridine-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[6-(3-fluorophenyl)pyridine-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-{[6-(3-fluorophenyl)pyridin-3-yl]carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.98
• 极化表面积: 62.66 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.888751
• LogD (pH = 7.4): 1.889748
• Log P: 1.8897607
• 摩尔折射率: 99.6221 cm^3
• 极化性: 39.298172 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2