(3S,4R)-1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 437142
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(C(=O)c2nc(COC)ccc2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: COCc1cccc(n1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C18H19N3O4/c1-25-11-13-5-2-6-16(20-13)17(22)21-9-14(15(10-21)18(23)24)12-4-3-7-19-8-12/h2-8,14-15H,9-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: NPPIGHHFACHXDX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5210493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2083833
• LogD (pH = 7.4): -2.7410736
• Log P: -0.5692405
• 摩尔折射率: 89.4824 cm^3
• 极化性: 34.37592 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: -0.71
• LOG S: -1.09
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 5