(1R,5S)-6-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 423680
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C22H25N3O/c1-26-21-8-7-16-10-18(6-5-17(16)11-21)22-19(12-23-24-22)14-25-13-15-3-2-4-20(25)9-15/h5-8,10-12,15,20H,2-4,9,13-14H2,1H3,(H,23,24)/t15-,20+/m1/s1
• InChIKey: FNSSPPXCRYEEGG-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 14.459967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8749779
• LogD (pH = 7.4): 1.8268338
• Log P: 4.3298497
• 摩尔折射率: 105.1189 cm^3
• 极化性: 43.026054 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: 4.47
• LOG S: -3.82
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3