(1R,2S,4R)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 444209
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C20H22N2O2/c1-22(20(23)17-11-13-5-6-14(17)10-13)12-15-7-8-18(24-2)19-16(15)4-3-9-21-19/h3-9,13-14,17H,10-12H2,1-2H3/t13-,14+,17+/m1/s1
• InChIKey: CIOUBZAQRZCSEQ-KEYYUXOJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2S,4R)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5584085
• LogD (pH = 7.4): 2.558839
• Log P: 2.5588446
• 摩尔折射率: 94.2692 cm^3
• 极化性: 37.406708 Å^3
• 极化表面积: 42.43 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: 2.25
• LOG S: -3.47
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4