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

• ChemBase编号: 734163
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(cc(oc1C)C(C)C)C(=O)N[C@@H]1C[C@H](N(C1)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C21H35N3O3/c1-7-10-24-13-16(11-18(24)21(26)23(8-2)9-3)22-20(25)17-12-19(14(4)5)27-15(17)6/h12,14,16,18H,7-11,13H2,1-6H3,(H,22,25)/t16-,18+/m1/s1
• InChIKey: TYSHYPVWTBOPRF-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.660213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5298939
• LogD (pH = 7.4): 2.093676
• Log P: 2.3645673
• 摩尔折射率: 108.6425 cm^3
• 极化性: 41.354713 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.53
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8