(1S,5R)-6-(cyclobutylmethyl)-3-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 472185
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(n2cncc2)cc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C22H28N4O/c27-22-19-6-9-21(26(22)13-17-2-1-3-17)15-24(14-19)12-18-4-7-20(8-5-18)25-11-10-23-16-25/h4-5,7-8,10-11,16-17,19,21H,1-3,6,9,12-15H2/t19-,21+/m0/s1
• InChIKey: OORGUQCHHROHPH-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49466407
• LogD (pH = 7.4): 1.6980518
• Log P: 2.6606228
• 摩尔折射率: 116.6368 cm^3
• 极化性: 41.909565 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.8
• LOG S: -4.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5