9-[2-methyl-5-(trifluoromethyl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 330591
• 分子式: C18H22F3NO3
• 平均质量: 357.3673896
• 单一同位素质量: 357.15517823
• SMILES: C(=O)(c1cc(C(F)(F)F)ccc1C)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C18H22F3NO3/c1-12-4-5-13(18(19,20)21)11-14(12)16(24)22-8-6-17(7-9-22)15(23)3-2-10-25-17/h4-5,11,15,23H,2-3,6-10H2,1H3
• InChIKey: NXVQPRAZECWACL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3229253
• LogD (pH = 7.4): 2.3229253
• Log P: 2.3229253
• 摩尔折射率: 87.8133 cm^3
• 极化性: 32.515167 Å^3
• 极化表面积: 49.77 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: 2.13
• LOG S: -3.62
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2