(2S)-N2-ethyl-N1-[2-(4-fluorophenoxy)pyridin-3-yl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 497822
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: C(=O)(N1[C@H](C(=O)NCC)CCC1)Nc1c(Oc2ccc(F)cc2)nccc1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)Nc1cccnc1Oc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4O3/c1-2-21-17(25)16-6-4-12-24(16)19(26)23-15-5-3-11-22-18(15)27-14-9-7-13(20)8-10-14/h3,5,7-11,16H,2,4,6,12H2,1H3,(H,21,25)(H,23,26)/t16-/m0/s1
• InChIKey: WOTYGSMBEUMSJG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N2-ethyl-N1-[2-(4-fluorophenoxy)pyridin-3-yl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N2-ethyl-N1-[2-(4-fluorophenoxy)pyridin-3-yl]pyrrolidine-1,2-dicarboxamide
• 别名: (2S)-N~2~-ethyl-N~1~-[2-(4-fluorophenoxy)pyridin-3-yl]pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 10.945564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2137856
• LogD (pH = 7.4): 2.2136977
• Log P: 2.2138155
• 摩尔折射率: 98.8433 cm^3
• 极化性: 37.032364 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: 1.15
• LOG S: -2.9
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5