4-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 643438
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(c1c(c(ncc1)OC)C#N)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)c1ccnc(c1C#N)OC)O
• InChI: InChI=1S/C17H23N3O3/c1-3-23-15-10-14(21)17(15)5-8-20(9-6-17)13-4-7-19-16(22-2)12(13)11-18/h4,7,14-15,21H,3,5-6,8-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: GQYBRMPVAPPERF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.681764
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0382268
• LogD (pH = 7.4): 1.040267
• Log P: 1.0402931
• 摩尔折射率: 87.2797 cm^3
• 极化性: 33.21776 Å^3
• 极化表面积: 78.61 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.4
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 4