3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 766873
• 分子式: C17H26FN5O3
• 平均质量: 367.4184432
• 单一同位素质量: 367.20196794
• SMILES: n1c(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C17H26FN5O3/c1-19-16-13(18)10-20-17(21-16)23-5-4-14(22-6-8-26-9-7-22)12(11-23)2-3-15(24)25/h10,12,14H,2-9,11H2,1H3,(H,24,25)(H,19,20,21)/t12-,14+/m1/s1
• InChIKey: PBFIZBDVMYRZLQ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4499812
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.9068189
• LogD (pH = 7.4): -1.9782684
• Log P: -1.8372704
• 摩尔折射率: 97.63 cm^3
• 极化性: 35.822495 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.07
• LOG S: -5.72
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6