(1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 552733
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1nc2c(OC)cccc2cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21N3O4/c1-28-20-4-2-3-14-5-6-15(24-22(14)20)11-25-12-17-9-18(25)23(27)26(17)16-7-8-19-21(10-16)30-13-29-19/h2-8,10,17-18H,9,11-13H2,1H3/t17-,18-/m0/s1
• InChIKey: QEKHOIZXCFQLAT-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(1,3-benzodioxol-5-yl)-5-[(8-methoxy-2-quinolinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.39095
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1764224
• LogD (pH = 7.4): 2.3809712
• Log P: 2.3843157
• 摩尔折射率: 108.0506 cm^3
• 极化性: 43.830254 Å^3
• 极化表面积: 64.13 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: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -1.78
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 3