methyl (2S,4R)-1-methyl-4-[2-(pyridin-3-yl)pyrimidine-5-amido]pyrrolidine-2-carboxylate

• ChemBase编号: 513083
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cnc(nc2)c2cnccc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H19N5O3/c1-22-10-13(6-14(22)17(24)25-2)21-16(23)12-8-19-15(20-9-12)11-4-3-5-18-7-11/h3-5,7-9,13-14H,6,10H2,1-2H3,(H,21,23)/t13-,14+/m1/s1
• InChIKey: PAKWQNYUZMIJNE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[2-(pyridin-3-yl)pyrimidine-5-amido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[2-(pyridin-3-yl)pyrimidine-5-amido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.188602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44278893
• LogD (pH = 7.4): -0.08361528
• Log P: -0.07656252
• 摩尔折射率: 101.1363 cm^3
• 极化性: 35.23737 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.03
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5