9-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 821195
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: c1(N2CCC3(CC2)OCCCC3O)nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: Cc1nc(cc(c1)C(F)(F)F)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H21F3N2O2/c1-11-9-12(16(17,18)19)10-14(20-11)21-6-4-15(5-7-21)13(22)3-2-8-23-15/h9-10,13,22H,2-8H2,1H3
• InChIKey: DBDROXQEGVXNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8288875
• LogD (pH = 7.4): 2.0135489
• Log P: 2.1277108
• 摩尔折射率: 81.077 cm^3
• 极化性: 29.920248 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.9
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2