(2S,4R)-4-(dimethylamino)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 493999
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C14H22N4O3/c1-17(2)11-4-12(14(19)20)18(8-11)7-10-5-15-13(9-21-3)16-6-10/h5-6,11-12H,4,7-9H2,1-3H3,(H,19,20)/t11-,12+/m1/s1
• InChIKey: WMIAGPBJZJJTPL-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-L-proline

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.120149
• LogD (pH = 7.4): -3.016098
• Log P: -3.0170834
• 摩尔折射率: 78.7584 cm^3
• 极化性: 30.509699 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 0.96940655
• 质子受体: 7

Provided by Chembridge

• 质子供体: 1
• Log P: -1.21
• LOG S: -2.38
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7