(3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 580061
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-8(2)12-6-20(7-13(12)15(22)23)14(21)5-11-9(3)18-16(17)19-10(11)4/h8,12-13H,5-7H2,1-4H3,(H,22,23)(H2,17,18,19)/t12-,13+/m0/s1
• InChIKey: KMWOIQCOGZFNQM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0212684
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2712163
• LogD (pH = 7.4): -2.7859752
• Log P: -1.0334276
• 摩尔折射率: 86.723 cm^3
• 极化性: 32.668327 Å^3
• 极化表面积: 109.41 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: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.3
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 4