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

• ChemBase编号: 594611
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3n[nH]c(c3C)C)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H28N4O2/c1-4-9-22-15-6-5-14(18(22)24)10-21(11-15)17(23)8-7-16-12(2)13(3)19-20-16/h14-15H,4-11H2,1-3H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: VPFKYYLXXAORQE-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2238157
• LogD (pH = 7.4): 1.2240521
• Log P: 1.224055
• 摩尔折射率: 93.854 cm^3
• 极化性: 35.578285 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.12
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5