(1R,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 426863
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H28N4O3/c1-27-10-9-24-12-15-3-6-17(24)14-25(13-15)21(26)20-11-19(22-23-20)16-4-7-18(28-2)8-5-16/h4-5,7-8,11,15,17H,3,6,9-10,12-14H2,1-2H3,(H,22,23)/t15-,17-/m1/s1
• InChIKey: XZDHJAYWIGSNGX-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.450744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8384007
• LogD (pH = 7.4): 0.93068856
• Log P: 1.5524099
• 摩尔折射率: 108.6371 cm^3
• 极化性: 42.614758 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.44
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6