1-{[(2S,4S)-4-fluoro-1-[2-(quinazolin-4-yloxy)acetyl]pyrrolidin-2-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 451874
• 分子式: C18H22FN5O3
• 平均质量: 375.3973832
• 单一同位素质量: 375.17066781
• SMILES: N1(C(=O)COc2c3c(ncn2)cccc3)[C@@H](C[C@@H](C1)F)CNC(=O)N(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)COc1ncnc2c1cccc2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H22FN5O3/c1-23(2)18(26)20-8-13-7-12(19)9-24(13)16(25)10-27-17-14-5-3-4-6-15(14)21-11-22-17/h3-6,11-13H,7-10H2,1-2H3,(H,20,26)/t12-,13-/m0/s1
• InChIKey: QNLCWDFRFTWYNT-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2S,4S)-4-fluoro-1-[2-(quinazolin-4-yloxy)acetyl]pyrrolidin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[(2S,4S)-4-fluoro-1-[2-(quinazolin-4-yloxy)acetyl]pyrrolidin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-({(2S,4S)-4-fluoro-1-[(quinazolin-4-yloxy)acetyl]pyrrolidin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.376568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32450032
• LogD (pH = 7.4): 0.324865
• Log P: 0.32486972
• 摩尔折射率: 95.9781 cm^3
• 极化性: 37.714607 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.5
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5