1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 761126
• 分子式: C18H21F4NO3
• 平均质量: 375.3578528
• 单一同位素质量: 375.14575642
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)COCC(C(F)F)(F)F)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)COCC(C(F)F)(F)F
• InChI: InChI=1S/C18H21F4NO3/c19-16(20)18(21,22)11-26-10-15(25)23-7-5-17(6-8-23)13-4-2-1-3-12(13)9-14(17)24/h1-4,14,16,24H,5-11H2
• InChIKey: HTFVCAIPWNPFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: 1'-[(2,2,3,3-tetrafluoropropoxy)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8000414
• LogD (pH = 7.4): 1.8000414
• Log P: 1.8000414
• 摩尔折射率: 85.9563 cm^3
• 极化性: 32.56996 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.45
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5