methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[(3-{4-[3-(2-methylpropanamido)phenyl]piperidin-1-yl}propyl)carbamoyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 129498
• 分子式: C33H41F2N5O6
• 平均质量: 641.7053464
• 单一同位素质量: 641.3024905
• SMILES: CC(C)C(=O)Nc1cc(ccc1)C1CCN(CC1)CCCNC(=O)N1C(=O)NC(=C(C1c1cc(F)c(cc1)F)C(=O)OC)COC
• Canonical SMILES: COCC1=C(C(=O)OC)C(N(C(=O)N1)C(=O)NCCCN1CCC(CC1)c1cccc(c1)NC(=O)C(C)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C33H41F2N5O6/c1-20(2)30(41)37-24-8-5-7-22(17-24)21-11-15-39(16-12-21)14-6-13-36-32(43)40-29(23-9-10-25(34)26(35)18-23)28(31(42)46-4)27(19-45-3)38-33(40)44/h5,7-10,17-18,20-21,29H,6,11-16,19H2,1-4H3,(H,36,43)(H,37,41)(H,38,44)
• InChIKey: SDJGJNOAZSCFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[(3-{4-[3-(2-methylpropanamido)phenyl]piperidin-1-yl}propyl)carbamoyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: methyl 6-(3,4-difluorophenyl)-4-(methoxymethyl)-1-[(3-{4-[3-(2-methylpropanamido)phenyl]piperidin-1-yl}propyl)carbamoyl]-2-oxo-3,6-dihydropyrimidine-5-carboxylate
• 别名: SNAP-7941

登记号

• PubChem SID: 162223791
• PubChem CID: 21306669
• CHEMBL: 185271
• 维基百科标题: SNAP-7941

理论计算性质

• Acid pKa: 12.120582
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.27802598
• LogD (pH = 7.4): 1.8751702
• Log P: 3.4748795
• 摩尔折射率: 170.2868 cm^3
• 极化性: 63.991226 Å^3
• 极化表面积: 129.31 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false