4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline

• ChemBase编号: 632153
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)c2cnc(nc2)C(C)C)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cnc(nc1)C(C)C)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C23H24N4O/c1-14(2)22-24-11-16(12-25-22)21-10-19(18-5-3-4-6-20(18)26-21)23(28)27-13-15-7-8-17(27)9-15/h3-6,10-12,14-15,17H,7-9,13H2,1-2H3/t15-,17-/m0/s1
• InChIKey: QTMWNFVDGRKSLW-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(2-isopropylpyrimidin-5-yl)quinoline
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-(2-isopropylpyrimidin-5-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9564104
• LogD (pH = 7.4): 3.956487
• Log P: 3.956488
• 摩尔折射率: 108.6576 cm^3
• 极化性: 44.0394 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.47
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3