(3S,4R)-1-(2-ethylpyrimidine-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 845127
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)c2cnc(nc2)CC)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C19H21N3O4/c1-3-17-20-8-13(9-21-17)18(23)22-10-15(16(11-22)19(24)25)12-5-4-6-14(7-12)26-2/h4-9,15-16H,3,10-11H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: UJKGRYXVDUEXRD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-ethylpyrimidine-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-ethylpyrimidine-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-ethylpyrimidin-5-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5195003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3959005
• LogD (pH = 7.4): -1.8310755
• Log P: 1.5807221
• 摩尔折射率: 95.5021 cm^3
• 极化性: 36.129097 Å^3
• 极化表面积: 92.62 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: 1
• Log P: 0.65
• LOG S: -2.35
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 5