(1S,5R)-6-(cyclobutylmethyl)-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 848513
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc2n(c1)ccc(c2)C)CC1CCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H28N4O/c1-15-7-8-24-13-18(22-20(24)9-15)12-23-11-17-5-6-19(14-23)25(21(17)26)10-16-3-2-4-16/h7-9,13,16-17,19H,2-6,10-12,14H2,1H3/t17-,19+/m0/s1
• InChIKey: QLMXOHLHYXMLEX-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-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): 0.7759029
• LogD (pH = 7.4): 2.1279237
• Log P: 2.278655
• 摩尔折射率: 103.0858 cm^3
• 极化性: 39.535885 Å^3
• 极化表面积: 40.85 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: 2.63
• LOG S: -4.02
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4