(2S,4R)-N,N-diethyl-1-methyl-4-[2-methyl-5-(propan-2-yl)furan-3-amido]pyrrolidine-2-carboxamide

• ChemBase编号: 778016
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(cc(oc1C)C(C)C)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc(oc1C)C(C)C)CC
• InChI: InChI=1S/C19H31N3O3/c1-7-22(8-2)19(24)16-9-14(11-21(16)6)20-18(23)15-10-17(12(3)4)25-13(15)5/h10,12,14,16H,7-9,11H2,1-6H3,(H,20,23)/t14-,16+/m1/s1
• InChIKey: ZXEDEZGJVYLLNC-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-methyl-4-[2-methyl-5-(propan-2-yl)furan-3-amido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-(5-isopropyl-2-methylfuran-3-amido)-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-[(5-isopropyl-2-methyl-3-furoyl)amino]-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.660216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17559339
• LogD (pH = 7.4): 1.3898152
• Log P: 1.485237
• 摩尔折射率: 99.3699 cm^3
• 极化性: 37.678894 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.42
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6