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

• ChemBase编号: 793736
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C21H28N4O2/c1-3-9-24-12-15-7-8-17(24)14-25(13-15)21(26)20-11-19(22-23-20)16-5-4-6-18(10-16)27-2/h4-6,10-11,15,17H,3,7-9,12-14H2,1-2H3,(H,22,23)/t15-,17-/m1/s1
• InChIKey: CGZXAMQOAIXBGP-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.439408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41182616
• LogD (pH = 7.4): 1.2631382
• Log P: 2.2998018
• 摩尔折射率: 106.8662 cm^3
• 极化性: 41.931934 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.41
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5