(2S)-N2-ethyl-N1-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 861423
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1[C@H](C(=O)NCC)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C19H22N4O3/c1-2-21-18(24)16-9-6-12-23(16)19(25)22-15-8-3-4-10-17(15)26-14-7-5-11-20-13-14/h3-5,7-8,10-11,13,16H,2,6,9,12H2,1H3,(H,21,24)(H,22,25)/t16-/m0/s1
• InChIKey: CXXHIEZYRVAPNG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N2-ethyl-N1-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N2-ethyl-N1-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide
• 别名: (2S)-N~2~-ethyl-N~1~-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.705069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4301748
• LogD (pH = 7.4): 1.4760103
• Log P: 1.476656
• 摩尔折射率: 98.3134 cm^3
• 极化性: 37.316895 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.71
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5