(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 434312
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3n[nH]c(c3C)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H28N4O3/c1-12-13(2)19-20-16(12)6-7-17(23)21-10-14-4-5-15(11-21)22(18(14)24)8-9-25-3/h14-15H,4-11H2,1-3H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: KUULZSUTAMHPBZ-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-(2-methoxyethyl)-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-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Log P: 0.2977492
• 摩尔折射率: 95.6249 cm^3
• 极化性: 36.29617 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29750997
• LogD (pH = 7.4): 0.29774618

Provided by Chembridge

• Log P: 0.69
• LOG S: -2.33
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1