(1S,5R)-6-(2-methoxyethyl)-3-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 835266
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)n(nc(c1)CCC)C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(nn1C)CCC
• InChI: InChI=1S/C18H28N4O3/c1-4-5-14-10-16(20(2)19-14)18(24)21-11-13-6-7-15(12-21)22(17(13)23)8-9-25-3/h10,13,15H,4-9,11-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: QKUSXDDTHJOLNV-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(2-methyl-5-propylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60617906
• LogD (pH = 7.4): 0.6062672
• Log P: 0.60626835
• 摩尔折射率: 106.1183 cm^3
• 极化性: 36.090126 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.56
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6