6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 583988
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)ccc(c2)F)N1[C@H](CN2CCCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C23H26FN5O/c1-27-14-16(13-25-27)22-12-20(19-11-17(24)6-7-21(19)26-22)23(30)29-10-4-5-18(29)15-28-8-2-3-9-28/h6-7,11-14,18H,2-5,8-10,15H2,1H3/t18-/m0/s1
• InChIKey: VLVGPCQZHSZCAK-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 6-fluoro-2-(1-methylpyrazol-4-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2780434
• LogD (pH = 7.4): 1.3157579
• Log P: 2.922537
• 摩尔折射率: 125.5064 cm^3
• 极化性: 45.59974 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.7
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4