2-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline

• ChemBase编号: 789341
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1nc2c(cc1)cccc2
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C23H28N4O/c1-16-22(17(2)28-25-16)15-26-11-18-7-10-21(14-26)27(12-18)13-20-9-8-19-5-3-4-6-23(19)24-20/h3-6,8-9,18,21H,7,10-15H2,1-2H3/t18-,21+/m0/s1
• InChIKey: SYTPDZRPRHRHPA-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• IUPAC传统名: 2-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• 别名: 2-({(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.067651615
• LogD (pH = 7.4): 1.6411057
• Log P: 2.9909248
• 摩尔折射率: 111.6671 cm^3
• 极化性: 44.24115 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.83
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4