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

• ChemBase编号: 507674
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(nn(cc1)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H26N4O/c1-19-8-7-16(18-19)17(22)21-11-14-5-6-15(12-21)20(10-14)9-13-3-2-4-13/h7-8,13-15H,2-6,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: HFRKLLBGFTZZNO-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(1-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(1-methyl-1H-pyrazol-3-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): -1.5117948
• LogD (pH = 7.4): 0.042508017
• Log P: 1.7273003
• 摩尔折射率: 97.8757 cm^3
• 极化性: 33.18146 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.36
• LOG S: -1.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3