(1R,5R)-6-(cyclobutylmethyl)-3-[4-(1H-imidazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 644050
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1ccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H28N4O/c27-22(19-5-8-20(9-6-19)24-11-10-23-16-24)26-14-18-4-7-21(15-26)25(13-18)12-17-2-1-3-17/h5-6,8-11,16-18,21H,1-4,7,12-15H2/t18-,21-/m1/s1
• InChIKey: OZZXDJOUCNBXKD-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[4-(1H-imidazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-[4-(imidazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[4-(1H-imidazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1244128
• LogD (pH = 7.4): 0.73739374
• Log P: 2.6767545
• 摩尔折射率: 117.2927 cm^3
• 极化性: 41.692116 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.88
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4