(1S,5R)-3-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 629836
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C22H32N4O/c1-16-4-5-17(2)21(10-16)22-19(11-23-24-22)14-25-12-18-6-7-20(15-25)26(13-18)8-9-27-3/h4-5,10-11,18,20H,6-9,12-15H2,1-3H3,(H,23,24)/t18-,20+/m0/s1
• InChIKey: QXFWYVZNLJULRU-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2870026
• LogD (pH = 7.4): 1.7476472
• Log P: 3.6489754
• 摩尔折射率: 112.0497 cm^3
• 极化性: 44.19888 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.24
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6