(1S,5R)-3-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 656519
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C20H24N4O4/c1-28-9-8-24-14-7-6-13(19(24)26)11-23(12-14)20(27)17-10-16(21-22-17)15-4-2-3-5-18(15)25/h2-5,10,13-14,25H,6-9,11-12H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: KVGJXRDBNBURRS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-(2-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 8.802976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9354054
• LogD (pH = 7.4): 0.9189538
• Log P: 0.93562794
• 摩尔折射率: 103.828 cm^3
• 极化性: 40.409004 Å^3
• 极化表面积: 98.76 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: -1.07
• LOG S: -1.82
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 5