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

• ChemBase编号: 627932
• 分子式: C19H31FN6O2
• 平均质量: 394.4868432
• 单一同位素质量: 394.24925248
• SMILES: n1c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)ncc(c1N(C)C)F
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C19H31FN6O2/c1-23(2)18-15(20)12-21-19(22-18)26-7-6-16(14(13-26)4-5-17(27)28)25-10-8-24(3)9-11-25/h12,14,16H,4-11,13H2,1-3H3,(H,27,28)/t14-,16+/m1/s1
• InChIKey: BHSGYGDNBGUEMW-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5329325
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.2309299
• LogD (pH = 7.4): -1.140946
• Log P: -1.134493
• 摩尔折射率: 108.8404 cm^3
• 极化性: 40.27083 Å^3
• 极化表面积: 76.04 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: 2.23
• LOG S: -6.05
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6