(1S,5R)-3-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 673198
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-3-11-25-17-10-9-16(20(25)26)12-24(13-17)21(27)18-14(2)22-19(23-18)15-7-5-4-6-8-15/h4-8,16-17H,3,9-13H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: KFAXNGFFUIPJCQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 摩尔折射率: 114.5812 cm^3
• 极化性: 40.178093 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.568975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3937612
• LogD (pH = 7.4): 2.3996136
• Log P: 2.3999503

Provided by Chembridge

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.81