(1R,5R)-3-cyclobutanecarbonyl-6-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 682319
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nc(n2c1cccc2)C)CN1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc(n2c1cccc2)C)C1CCC1
• InChI: InChI=1S/C21H28N4O/c1-15-22-19(20-7-2-3-10-25(15)20)14-23-11-16-8-9-18(23)13-24(12-16)21(26)17-5-4-6-17/h2-3,7,10,16-18H,4-6,8-9,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: KIVRLVNBPAYYGA-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 1-{[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3-methylimidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3589152
• LogD (pH = 7.4): 0.8585161
• Log P: 1.425804
• 摩尔折射率: 102.9408 cm^3
• 极化性: 40.211117 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.45
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3