(1R,5R)-6-(cyclobutylmethyl)-3-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 679630
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cn1nc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-25-22(12-21(24-25)19-8-3-2-4-9-19)23(28)27-15-18-10-11-20(16-27)26(14-18)13-17-6-5-7-17/h2-4,8-9,12,17-18,20H,5-7,10-11,13-16H2,1H3/t18-,20-/m1/s1
• InChIKey: LWXOWVOASDNOLV-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-methyl-5-phenylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.025772233
• LogD (pH = 7.4): 1.5437912
• Log P: 3.2945268
• 摩尔折射率: 122.8894 cm^3
• 极化性: 44.145546 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.89
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4