(1R,6S)-3-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 585189
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C20H26N4O3/c1-23-15-7-8-16(23)12-24(10-9-15)20(25)17-11-14(21-22-17)13-27-19-6-4-3-5-18(19)26-2/h3-6,11,15-16H,7-10,12-13H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: KQPVBZCDVZZTKD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 10.094161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1750194
• LogD (pH = 7.4): 0.57040775
• Log P: 1.5646609
• 摩尔折射率: 103.4586 cm^3
• 极化性: 39.421043 Å^3
• 极化表面积: 70.69 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: 1
• Log P: 0.44
• LOG S: -2.28
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5