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

• ChemBase编号: 354876
• 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)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H28N4O/c1-2-22-17(8-9-19-22)18(23)21-12-15-6-7-16(13-21)20(11-15)10-14-4-3-5-14/h8-9,14-16H,2-7,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: LRSLPYZOYHBDOP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(1-ethyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-ethylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(1-ethyl-1H-pyrazol-5-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): -1.6578104
• LogD (pH = 7.4): -0.149709
• Log P: 1.6182591
• 摩尔折射率: 102.8738 cm^3
• 极化性: 35.01867 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.89
• LOG S: -2.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4