7-fluoro-2-(pyrimidin-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 537628
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: C(=O)(c1c2c(nc(c1)c1cncnc1)cc(cc2)F)N1[C@H](CN2CCCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC[C@H]1CN1CCCC1)c1cncnc1
• InChI: InChI=1S/C23H24FN5O/c24-17-5-6-19-20(11-21(27-22(19)10-17)16-12-25-15-26-13-16)23(30)29-9-3-4-18(29)14-28-7-1-2-8-28/h5-6,10-13,15,18H,1-4,7-9,14H2/t18-/m0/s1
• InChIKey: UJIGMRFBQNMPIH-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-(pyrimidin-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-(pyrimidin-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-pyrimidin-5-yl-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6299182
• LogD (pH = 7.4): 0.9633682
• Log P: 2.5711668
• 摩尔折射率: 113.2673 cm^3
• 极化性: 45.243866 Å^3
• 极化表面积: 62.22 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: 2.27
• LOG S: -4.09
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4