(1S,5R)-3-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 381836
• 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)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C19H22N4O3/c1-22-14-7-6-13(18(22)24)10-23(11-14)19(25)16-9-20-21-17(16)12-4-3-5-15(8-12)26-2/h3-5,8-9,13-14H,6-7,10-11H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: BZWVBFFNCYHPMI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 10.610478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2084694
• LogD (pH = 7.4): 1.2082307
• Log P: 1.2084965
• 摩尔折射率: 97.3893 cm^3
• 极化性: 37.92964 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: 0.04
• LOG S: -3.13
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3