(2S,4R)-4-amino-1-[5-(4-methoxyphenyl)furan-2-carbonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 834538
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)c2oc(cc2)c2ccc(cc2)OC)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(o1)c1ccc(cc1)OC)N
• InChI: InChI=1S/C18H21N3O4/c1-20-17(22)14-9-12(19)10-21(14)18(23)16-8-7-15(25-16)11-3-5-13(24-2)6-4-11/h3-8,12,14H,9-10,19H2,1-2H3,(H,20,22)/t12-,14+/m1/s1
• InChIKey: NFZPRIUIXCWCEV-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[5-(4-methoxyphenyl)furan-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[5-(4-methoxyphenyl)furan-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[5-(4-methoxyphenyl)-2-furoyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.023729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9407024
• LogD (pH = 7.4): -1.7386117
• Log P: -0.0010687893
• 摩尔折射率: 91.8628 cm^3
• 极化性: 36.56085 Å^3
• 极化表面积: 97.8 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.46
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 4