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

• ChemBase编号: 662157
• 分子式: C18H29FN6O2
• 平均质量: 380.4602632
• 单一同位素质量: 380.23360242
• SMILES: n1c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C18H29FN6O2/c1-20-17-14(19)11-21-18(22-17)25-6-5-15(13(12-25)3-4-16(26)27)24-9-7-23(2)8-10-24/h11,13,15H,3-10,12H2,1-2H3,(H,26,27)(H,20,21,22)/t13-,15+/m1/s1
• InChIKey: LSTWVQIDHOZAGI-HIFRSBDPSA-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-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.537492
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.8851229
• LogD (pH = 7.4): -1.7763177
• Log P: -1.7703437
• 摩尔折射率: 104.6056 cm^3
• 极化性: 38.440815 Å^3
• 极化表面积: 84.83 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: 1.79
• LOG S: -5.57
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6