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

• ChemBase编号: 824139
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1([C@@H]2C[C@H](C1)CC2)CC(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(CN1C[C@H]2C[C@@H]1CC2)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H25N3O2/c1-15-5-2-3-7-19(15)26-21-17(6-4-10-22-21)12-23-20(25)14-24-13-16-8-9-18(24)11-16/h2-7,10,16,18H,8-9,11-14H2,1H3,(H,23,25)/t16-,18+/m1/s1
• InChIKey: SEWQIHLHOSVDTQ-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0048065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66970044
• LogD (pH = 7.4): 2.4124725
• Log P: 3.0014262
• 摩尔折射率: 101.395 cm^3
• 极化性: 39.374588 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.72
• LOG S: -4.08
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6