(1S,5R)-6-(3-methyl-1H-pyrazole-5-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 503349
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C17H26N4O2/c1-12-8-16(19-18-12)17(22)21-10-13-2-3-15(21)11-20(9-13)14-4-6-23-7-5-14/h8,13-15H,2-7,9-11H2,1H3,(H,18,19)/t13-,15+/m0/s1
• InChIKey: HRGSYJJRMAVFGG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methyl-1H-pyrazole-5-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methyl-2H-pyrazole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.943132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3050127
• LogD (pH = 7.4): -1.8505378
• Log P: -0.4381293
• 摩尔折射率: 89.4332 cm^3
• 极化性: 33.88794 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.67
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2