(3S,4R)-1-{2-[methyl(phenyl)amino]acetyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 399913
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C[C@H]([C@@H](C1)c1cnccc1)C(=O)O)C(=O)CN(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C19H21N3O3/c1-21(15-7-3-2-4-8-15)13-18(23)22-11-16(17(12-22)19(24)25)14-6-5-9-20-10-14/h2-10,16-17H,11-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: AZBBJYLXUWMNBT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[methyl(phenyl)amino]acetyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[methyl(phenyl)amino]acetyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(N-methyl-N-phenylglycyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0132003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11075612
• LogD (pH = 7.4): -1.7506748
• Log P: 0.39888883
• 摩尔折射率: 94.2234 cm^3
• 极化性: 35.895306 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.69
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5