(1S,6R)-9-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 380028
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C19H24N4O3/c1-25-16-3-2-4-17(10-16)26-12-13-9-18(22-21-13)19(24)23-14-5-6-15(23)11-20-8-7-14/h2-4,9-10,14-15,20H,5-8,11-12H2,1H3,(H,21,22)/t14-,15+/m1/s1
• InChIKey: NIJARDJNXNFTCA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 10.092562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5871227
• LogD (pH = 7.4): 0.00966168
• Log P: 1.124782
• 摩尔折射率: 98.1639 cm^3
• 极化性: 37.58231 Å^3
• 极化表面积: 79.48 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: -0.03
• LOG S: -3.08
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5