(1R,3S)-3-methoxy-7-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 665947
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(Cc1cnc(C(F)(F)F)cc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(nc1)C(F)(F)F)O
• InChI: InChI=1S/C16H21F3N2O2/c1-23-14-8-13(22)15(14)4-6-21(7-5-15)10-11-2-3-12(20-9-11)16(17,18)19/h2-3,9,13-14,22H,4-8,10H2,1H3/t13-,14+/m1/s1
• InChIKey: OHHQZHDYDPNJOO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0243833
• LogD (pH = 7.4): 0.7442746
• Log P: 1.4876544
• 摩尔折射率: 79.7486 cm^3
• 极化性: 30.345053 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.29
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4