3-[(3R,4S)-4-(dimethylamino)-1-[2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 540967
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C19H30N4O4/c1-5-16-20-12(2)14(19(27)21-16)10-17(24)23-9-8-15(22(3)4)13(11-23)6-7-18(25)26/h13,15H,5-11H2,1-4H3,(H,25,26)(H,20,21,27)/t13-,15+/m1/s1
• InChIKey: GWRMFKHYAOPXED-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.2790194
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1224296
• LogD (pH = 7.4): -3.108929
• Log P: -3.1049743
• 摩尔折射率: 102.7697 cm^3
• 极化性: 39.257156 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.44
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 7