(1R,3S)-3-(2-hydroxyethoxy)-7-{[3-(trifluoromethyl)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 739104
• 分子式: C18H24F3NO3
• 平均质量: 359.3832696
• 单一同位素质量: 359.17082829
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)Cc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C18H24F3NO3/c19-18(20,21)14-3-1-2-13(10-14)12-22-6-4-17(5-7-22)15(24)11-16(17)25-9-8-23/h1-3,10,15-16,23-24H,4-9,11-12H2/t15-,16+/m1/s1
• InChIKey: MARZUNADCHTOGF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(2-hydroxyethoxy)-7-{[3-(trifluoromethyl)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-(2-hydroxyethoxy)-7-{[3-(trifluoromethyl)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[3-(trifluoromethyl)benzyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.546944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6801029
• LogD (pH = 7.4): 1.0580139
• Log P: 1.6293745
• 摩尔折射率: 88.5698 cm^3
• 极化性: 33.67736 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -1.82
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6