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

• ChemBase编号: 593838
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)c2cnc(nc2)COC)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COCc1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H22N4O2/c1-28-13-21-23-10-15(11-24-21)20-9-18(17-4-2-3-5-19(17)25-20)22(27)26-12-14-6-7-16(26)8-14/h2-5,9-11,14,16H,6-8,12-13H2,1H3/t14-,16-/m0/s1
• InChIKey: ZMLTVMFXVVVUJW-HOCLYGCPSA-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-(methoxymethyl)pyrimidin-5-yl]quinoline
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[2-(methoxymethyl)pyrimidin-5-yl]quinoline
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-[2-(methoxymethyl)pyrimidin-5-yl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5412562
• LogD (pH = 7.4): 2.5412865
• Log P: 2.5412867
• 摩尔折射率: 105.9096 cm^3
• 极化性: 42.93317 Å^3
• 极化表面积: 68.21 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: 1.35
• LOG S: -3.08
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4