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

• ChemBase编号: 409740
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)C)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C19H22N4O3/c1-22-13-8-7-12(18(22)24)10-23(11-13)19(25)16-9-15(20-21-16)14-5-3-4-6-17(14)26-2/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: KYICKKPDQRZLCW-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.153098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.128394
• LogD (pH = 7.4): 1.1210836
• Log P: 1.1284975
• 摩尔折射率: 97.2668 cm^3
• 极化性: 37.933964 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.77
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3