(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 795153
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cc2c(=O)[nH]c(nc2)C)C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H21N3O5/c1-11-20-8-13(18(24)21-11)7-17(23)22-9-15(16(10-22)19(25)26)12-4-3-5-14(6-12)27-2/h3-6,8,15-16H,7,9-10H2,1-2H3,(H,25,26)(H,20,21,24)/t15-,16+/m0/s1
• InChIKey: HEGCJFVACGBSGH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9816618
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7509217
• LogD (pH = 7.4): -3.398606
• Log P: -0.22324207
• 摩尔折射率: 96.2455 cm^3
• 极化性: 36.978043 Å^3
• 极化表面积: 108.3 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: 6
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 5