(1S,5R)-3-methyl-6-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 469799
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C)C)C
• InChI: InChI=1S/C17H28N4O/c1-12(2)7-14-8-16(20(4)18-14)17(22)21-10-13-5-6-15(21)11-19(3)9-13/h8,12-13,15H,5-7,9-11H2,1-4H3/t13-,15+/m0/s1
• InChIKey: XDRBIYZJGYVKGD-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-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): -1.2256343
• LogD (pH = 7.4): 0.53473455
• Log P: 1.5997989
• 摩尔折射率: 99.9502 cm^3
• 极化性: 33.824768 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: 0.76
• LOG S: -2.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3