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

• ChemBase编号: 385092
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H28N4O/c1-2-15-8-17(20-19-15)18(23)22-11-14-6-7-16(12-22)21(10-14)9-13-4-3-5-13/h8,13-14,16H,2-7,9-12H2,1H3,(H,19,20)/t14-,16-/m1/s1
• InChIKey: PQNGMWNJOISYPM-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.87861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3079373
• LogD (pH = 7.4): 0.19653541
• Log P: 1.5102385
• 摩尔折射率: 92.1276 cm^3
• 极化性: 35.019 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4