(2S)-1-acetyl-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 492693
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: N1([C@H](C(=O)NCc2c(Oc3c(cc(cc3)F)F)nccc2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C19H19F2N3O3/c1-12(25)24-9-3-5-16(24)18(26)23-11-13-4-2-8-22-19(13)27-17-7-6-14(20)10-15(17)21/h2,4,6-8,10,16H,3,5,9,11H2,1H3,(H,23,26)/t16-/m0/s1
• InChIKey: UUQCPLMABZKEKN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-acetyl-N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.428819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8164285
• LogD (pH = 7.4): 1.8164825
• Log P: 1.8164836
• 摩尔折射率: 93.7919 cm^3
• 极化性: 35.630447 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.61
• LOG S: -3.86
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5