3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 339771
• 分子式: C18H28FN5O3
• 平均质量: 381.4450232
• 单一同位素质量: 381.217618
• SMILES: n1c(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)ncc(c1N(C)C)F
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C18H28FN5O3/c1-22(2)17-14(19)11-20-18(21-17)24-6-5-15(23-7-9-27-10-8-23)13(12-24)3-4-16(25)26/h11,13,15H,3-10,12H2,1-2H3,(H,25,26)/t13-,15+/m1/s1
• InChIKey: KZEYLRNMPLFIPI-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4444425
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.256553
• LogD (pH = 7.4): -1.3457478
• Log P: -1.198366
• 摩尔折射率: 101.8648 cm^3
• 极化性: 37.64751 Å^3
• 极化表面积: 82.03 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: 1
• Log P: 2.51
• LOG S: -6.19
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6