(1R,3S)-7-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 630831
• 分子式: C18H23F4NO3
• 平均质量: 377.3737328
• 单一同位素质量: 377.16140648
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(Cc1c(cc(C(F)(F)F)cc1)F)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(cc1F)C(F)(F)F)O
• InChI: InChI=1S/C18H23F4NO3/c19-14-9-13(18(20,21)22)2-1-12(14)11-23-5-3-17(4-6-23)15(25)10-16(17)26-8-7-24/h1-2,9,15-16,24-25H,3-8,10-11H2/t15-,16+/m1/s1
• InChIKey: FIKKLKWINONWNB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[2-fluoro-4-(trifluoromethyl)benzyl]-3-(2-hydroxyethoxy)-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): -0.49460492
• LogD (pH = 7.4): 1.233725
• Log P: 1.7720765
• 摩尔折射率: 88.7862 cm^3
• 极化性: 33.484188 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: 1.08
• LOG S: -1.87
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6