(2R)-1-{[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 618891
• 分子式: C16H16ClFN2O2
• 平均质量: 322.7618432
• 单一同位素质量: 322.08843366
• SMILES: c1(c2c(cc(cc2)Cl)F)oc(CN2[C@@H](C(=O)N)CCC2)cc1
• Canonical SMILES: Clc1ccc(c(c1)F)c1ccc(o1)CN1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C16H16ClFN2O2/c17-10-3-5-12(13(18)8-10)15-6-4-11(22-15)9-20-7-1-2-14(20)16(19)21/h3-6,8,14H,1-2,7,9H2,(H2,19,21)/t14-/m1/s1
• InChIKey: MDRJMQQXYRCBBN-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-{[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2R)-1-{[5-(4-chloro-2-fluorophenyl)-2-furyl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.886707
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.67014384
• LogD (pH = 7.4): 2.2700605
• Log P: 2.5776567
• 摩尔折射率: 82.2196 cm^3
• 极化性: 32.746197 Å^3
• 极化表面积: 59.47 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: 1
• Log P: 3.57
• LOG S: -4.61
• 极化表面积: 59.47 Å^2
• 可自由旋转的化学键: 4