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

• ChemBase编号: 347224
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)CN(Cc1ccncc1)C
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C19H22N4O3/c1-22(10-14-2-6-20-7-3-14)13-18(24)23-11-16(17(12-23)19(25)26)15-4-8-21-9-5-15/h2-9,16-17H,10-13H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: FUKCBFRGTQXFKO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8029342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7119195
• LogD (pH = 7.4): -3.1126232
• Log P: -2.6641734
• 摩尔折射率: 96.1806 cm^3
• 极化性: 37.22649 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.06
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 6