(2S,4R)-4-(2,3,6-trimethylquinoline-4-amido)pyrrolidine-2-carboxylic acid

• ChemBase编号: 844925
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N[C@@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@@H](C1)NC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C18H21N3O3/c1-9-4-5-14-13(6-9)16(10(2)11(3)20-14)17(22)21-12-7-15(18(23)24)19-8-12/h4-6,12,15,19H,7-8H2,1-3H3,(H,21,22)(H,23,24)/t12-,15+/m1/s1
• InChIKey: IFJGVVDKVQTXSC-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2,3,6-trimethylquinoline-4-amido)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(2,3,6-trimethylquinoline-4-amido)pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-{[(2,3,6-trimethyl-4-quinolinyl)carbonyl]amino}-L-proline

理论计算性质

JChem

• Acid pKa: 1.3965425
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8473607
• LogD (pH = 7.4): -0.83481956
• Log P: -0.8348545
• 摩尔折射率: 89.7492 cm^3
• 极化性: 35.58348 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.52
• LOG S: -4.96
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3