2-[(1S,5R)-6-[(4-hydroxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 601925
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1nc2c(c(c1)O)cccc2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-23(2)21(27)14-24-10-15-7-8-17(13-24)25(11-15)12-16-9-20(26)18-5-3-4-6-19(18)22-16/h3-6,9,15,17H,7-8,10-14H2,1-2H3,(H,22,26)/t15-,17+/m0/s1
• InChIKey: JUHGZFSYTKHAGN-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(4-hydroxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(4-hydroxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(4-hydroxy-2-quinolinyl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 10.150596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2117069
• LogD (pH = 7.4): 0.5499783
• Log P: 1.3858024
• 摩尔折射率: 105.5524 cm^3
• 极化性: 42.457615 Å^3
• 极化表面积: 59.91 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: 1
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4