(2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[(5-propylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 731466
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CO)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)CO
• InChI: InChI=1S/C19H31N3O4/c1-4-7-15-8-9-16(26-15)12-22-11-14(20-18(24)13-23)10-17(22)19(25)21(5-2)6-3/h8-9,14,17,23H,4-7,10-13H2,1-3H3,(H,20,24)/t14-,17+/m1/s1
• InChIKey: LNMWTEYWQGEAMD-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[(5-propylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[(5-propylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-(glycoloylamino)-1-[(5-propyl-2-furyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.5033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81076586
• LogD (pH = 7.4): 0.2717945
• Log P: 0.33832324
• 摩尔折射率: 99.8714 cm^3
• 极化性: 38.603138 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.77
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 9