(2S,4R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 787773
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)[C@H](C(=O)O)C[C@H](C1)O
• Canonical SMILES: O[C@H]1CN([C@@H](C1)C(=O)O)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C13H18N4O4/c1-7-9(5-14-13(15-7)16(2)3)11(19)17-6-8(18)4-10(17)12(20)21/h5,8,10,18H,4,6H2,1-3H3,(H,20,21)/t8-,10+/m1/s1
• InChIKey: GILNFTRZBDHANF-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
• 别名: (4R)-1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-4-hydroxy-L-proline

理论计算性质

JChem

• Acid pKa: 3.2655752
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2877827
• LogD (pH = 7.4): -4.2653937
• Log P: -1.3618459
• 摩尔折射率: 75.249 cm^3
• 极化性: 27.737263 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.48
• LOG S: -1.39
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 3