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

• ChemBase编号: 388777
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H26N4O/c1-12-7-16(19-18-12)17(22)21-10-14-5-6-15(11-21)20(9-14)8-13-3-2-4-13/h7,13-15H,2-6,8-11H2,1H3,(H,18,19)/t14-,15-/m1/s1
• InChIKey: KHEXTYNMYSEYNM-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.929941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0091248
• LogD (pH = 7.4): -0.5052739
• Log P: 0.8396104
• 摩尔折射率: 87.5007 cm^3
• 极化性: 33.1795 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3