(2S,4R)-4-(furan-3-amido)-N-methyl-1-(2-phenoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 538397
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2cocc2)C1)CCOc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CCOc1ccccc1)NC(=O)c1cocc1
• InChI: InChI=1S/C19H23N3O4/c1-20-19(24)17-11-15(21-18(23)14-7-9-25-13-14)12-22(17)8-10-26-16-5-3-2-4-6-16/h2-7,9,13,15,17H,8,10-12H2,1H3,(H,20,24)(H,21,23)/t15-,17+/m1/s1
• InChIKey: HRYKSIVNZDGKKZ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(furan-3-amido)-N-methyl-1-(2-phenoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(furan-3-amido)-N-methyl-1-(2-phenoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(3-furoylamino)-N-methyl-1-(2-phenoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.069648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.048547994
• LogD (pH = 7.4): 0.8727181
• Log P: 0.90537673
• 摩尔折射率: 96.2332 cm^3
• 极化性: 37.0697 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.42
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7