(2S,4R)-4-amino-N-methyl-1-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 668159
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCc1oc(cc1)c1ccc(cc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1ccc(o1)c1ccc(cc1)C)N
• InChI: InChI=1S/C20H25N3O3/c1-13-3-5-14(6-4-13)18-9-7-16(26-18)8-10-19(24)23-12-15(21)11-17(23)20(25)22-2/h3-7,9,15,17H,8,10-12,21H2,1-2H3,(H,22,25)/t15-,17+/m1/s1
• InChIKey: DILZDPJYMUDUCW-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.359892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0008621
• LogD (pH = 7.4): -0.7990723
• Log P: 0.93885046
• 摩尔折射率: 99.2472 cm^3
• 极化性: 39.6931 Å^3
• 极化表面积: 88.57 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: 1.66
• LOG S: -3.21
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5