(3S,4R)-1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 528590
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C1CN(C(=O)N1)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H19N3O5/c1-10-4-2-3-5-11(10)12-6-19(7-13(12)16(23)24)15(22)9-20-8-14(21)18-17(20)25/h2-5,12-13H,6-9H2,1H3,(H,23,24)(H,18,21,25)/t12-,13+/m0/s1
• InChIKey: JIJILWLWKHACIY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2,4-dioxo-1-imidazolidinyl)acetyl]-4-(2-methylphenyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1655583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6628691
• LogD (pH = 7.4): -3.3706884
• Log P: -0.31150395
• 摩尔折射率: 86.8777 cm^3
• 极化性: 33.314804 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.09
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4