1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 573359
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCC(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C18H24N4O3/c1-10-4-6-16(25-10)14-8-22(9-15(14)19)17(23)7-5-13-11(2)20-18(24)21-12(13)3/h4,6,14-15H,5,7-9,19H2,1-3H3,(H,20,21,24)/t14-,15-/m0/s1
• InChIKey: SJCWXLMKJVJVMV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-{3-[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2858105
• LogD (pH = 7.4): -0.81580734
• Log P: 0.5397482
• 摩尔折射率: 93.718 cm^3
• 极化性: 35.828033 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.62
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 4