(1S,5R)-1,3,3-trimethyl-6-(3-propyl-1H-pyrazole-5-carbonyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 738432
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C17H27N3O/c1-5-6-12-7-14(19-18-12)15(21)20-11-17(4)9-13(20)8-16(2,3)10-17/h7,13H,5-6,8-11H2,1-4H3,(H,18,19)/t13-,17-/m1/s1
• InChIKey: WFUBEVWNYMVQLG-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-(3-propyl-1H-pyrazole-5-carbonyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-(5-propyl-2H-pyrazole-3-carbonyl)-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 9.7647
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9829626
• LogD (pH = 7.4): 2.9812799
• Log P: 2.9831069
• 摩尔折射率: 84.8891 cm^3
• 极化性: 32.37743 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3