(1R,5S)-3-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 674158
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N2C[C@@H]3N[C@H](C2)CC3)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C17H20N4O2/c1-23-14-6-2-11(3-7-14)15-8-16(20-19-15)17(22)21-9-12-4-5-13(10-21)18-12/h2-3,6-8,12-13,18H,4-5,9-10H2,1H3,(H,19,20)/t12-,13+
• InChIKey: KZERCXAFNIIJPT-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-3-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 9.27866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8451464
• LogD (pH = 7.4): -0.9837012
• Log P: 0.5219763
• 摩尔折射率: 87.3589 cm^3
• 极化性: 34.55605 Å^3
• 极化表面积: 70.25 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: 2
• Log P: -0.1
• LOG S: -2.7
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3