(1R,3S,5S)-8-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 479211
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C19H23N3O4/c1-25-16-3-2-4-17(10-16)26-11-12-7-18(21-20-12)19(24)22-13-5-6-14(22)9-15(23)8-13/h2-4,7,10,13-15,23H,5-6,8-9,11H2,1H3,(H,20,21)/t13-,14+,15+
• InChIKey: GLRUBTFOXRUZEF-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 10.07522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.133783
• LogD (pH = 7.4): 1.1329014
• Log P: 1.1337955
• 摩尔折射率: 96.2674 cm^3
• 极化性: 36.699833 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.83
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5