(2R,4R)-4-hydroxy-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 725037
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1[C@@H](C(=O)NCCN2c3c(CCC2)cccc3)C[C@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C16H23N3O2/c20-13-10-14(18-11-13)16(21)17-7-9-19-8-3-5-12-4-1-2-6-15(12)19/h1-2,4,6,13-14,18,20H,3,5,7-11H2,(H,17,21)/t13-,14-/m1/s1
• InChIKey: ZDUVGNDVSOYARQ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-4-hydroxy-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-4-hydroxy-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.767385
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5697536
• LogD (pH = 7.4): -1.146007
• Log P: 0.56611633
• 摩尔折射率: 82.5293 cm^3
• 极化性: 31.70409 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: -0.12
• LOG S: -2.52
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4