3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 440712
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: N1([C@H]2C[C@H](C1)CC2)CCC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccc(c(c1)F)F)CCN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C21H23F2N3O2/c22-18-6-5-17(11-19(18)23)28-21-15(2-1-8-24-21)12-25-20(27)7-9-26-13-14-3-4-16(26)10-14/h1-2,5-6,8,11,14,16H,3-4,7,9-10,12-13H2,(H,25,27)/t14-,16-/m1/s1
• InChIKey: PVDUESIQUCIENI-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}propanamide
• 别名: 3-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.90122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42362505
• LogD (pH = 7.4): 0.66379213
• Log P: 3.0104213
• 摩尔折射率: 101.486 cm^3
• 极化性: 38.81381 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.79
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7