(1S,4S)-2-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 351321
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H23N3O/c1-25-20-7-5-15-9-17(4-3-16(15)10-20)21-18(11-22-23-21)13-24-12-14-2-6-19(24)8-14/h3-5,7,9-11,14,19H,2,6,8,12-13H2,1H3,(H,22,23)/t14-,19-/m0/s1
• InChIKey: WUIXRGKKXYDCBL-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 14.459957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5090217
• LogD (pH = 7.4): 1.8202984
• Log P: 3.8852808
• 摩尔折射率: 100.5179 cm^3
• 极化性: 41.179016 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.97
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3