(1S,5R)-3-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 671229
• 分子式: C17H20F3N3O3
• 平均质量: 371.3542096
• 单一同位素质量: 371.14567618
• SMILES: N1(C(=O)c2c(nc(C(F)(F)F)cc2)O)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O3/c1-2-7-23-11-4-3-10(15(23)25)8-22(9-11)16(26)12-5-6-13(17(18,19)20)21-14(12)24/h5-6,10-11H,2-4,7-9H2,1H3,(H,21,24)/t10-,11+/m0/s1
• InChIKey: UCVINHLJWFNXDL-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-hydroxy-6-(trifluoromethyl)-3-pyridinyl]carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.642878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8951259
• LogD (pH = 7.4): 2.892718
• Log P: 2.8951569
• 摩尔折射率: 87.4863 cm^3
• 极化性: 32.341045 Å^3
• 极化表面积: 73.74 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: 1.68
• LOG S: -3.34
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4