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

• ChemBase编号: 748657
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2[C@@H]3CN(CC[C@H]2CC3)C)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1[C@H]2CCN(C[C@@H]1CC2)C
• InChI: InChI=1S/C20H26N4O3/c1-23-10-9-15-7-8-16(12-23)24(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+/m1/s1
• InChIKey: QMLARXLAZMCWRJ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77423334
• LogD (pH = 7.4): 0.99218667
• Log P: 1.7228152
• 摩尔折射率: 103.4586 cm^3
• 极化性: 39.421036 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