(1R,5R)-3-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 404843
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1[nH]nc(c1)c1ccc(cc1)CC
• InChI: InChI=1S/C22H30N4O/c1-3-11-25-13-17-7-10-19(25)15-26(14-17)22(27)21-12-20(23-24-21)18-8-5-16(4-2)6-9-18/h5-6,8-9,12,17,19H,3-4,7,10-11,13-15H2,1-2H3,(H,23,24)/t17-,19-/m1/s1
• InChIKey: NRGFPLZPFWQDMW-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.49993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70353913
• LogD (pH = 7.4): 2.3791196
• Log P: 3.4372556
• 摩尔折射率: 110.0452 cm^3
• 极化性: 43.037663 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.43
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5