(1S,5R)-6-propyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 699135
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)CCCc1c[nH]nc1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C17H26N4O2/c1-2-8-21-15-7-6-14(17(21)23)11-20(12-15)16(22)5-3-4-13-9-18-19-10-13/h9-10,14-15H,2-8,11-12H2,1H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: YZFGJNWOCPUNQF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0815808
• LogD (pH = 7.4): 1.0817232
• Log P: 1.081725
• 摩尔折射率: 88.6879 cm^3
• 极化性: 33.894573 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.57
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6