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

• ChemBase编号: 589643
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cc2nonc2C)C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1nonc1C
• InChI: InChI=1S/C17H19N3O5/c1-10-14(19-25-18-10)7-16(21)20-8-12(13(9-20)17(22)23)11-5-3-4-6-15(11)24-2/h3-6,12-13H,7-9H2,1-2H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: HPSBWFUTPQJRSG-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.244816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.79334253
• LogD (pH = 7.4): -2.5194442
• Log P: 0.48302436
• 摩尔折射率: 88.228 cm^3
• 极化性: 33.321293 Å^3
• 极化表面积: 105.76 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: 7
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.43
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 5