N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-2-ethoxyacetamide

• ChemBase编号: 603545
• 分子式: C16H24FN5O2
• 平均质量: 337.3924632
• 单一同位素质量: 337.19140325
• SMILES: n1c(N2C[C@@H]([C@H](C2)NC(=O)COCC)C2CC2)ncc(c1NC)F
• Canonical SMILES: CCOCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ncc(c(n1)NC)F
• InChI: InChI=1S/C16H24FN5O2/c1-3-24-9-14(23)20-13-8-22(7-11(13)10-4-5-10)16-19-6-12(17)15(18-2)21-16/h6,10-11,13H,3-5,7-9H2,1-2H3,(H,20,23)(H,18,19,21)/t11-,13+/m1/s1
• InChIKey: KEGZKKWCSVCZLB-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-2-ethoxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-2-ethoxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}-2-ethoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.205433
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7905989
• LogD (pH = 7.4): 0.9440498
• Log P: 0.94643945
• 摩尔折射率: 90.7466 cm^3
• 极化性: 33.12619 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.72
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7