(2S,4S)-1-(2,5-dimethylfuran-3-carbonyl)-N,N-diethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 567019
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)NC(=O)CO)c(oc(c1)C)C
• Canonical SMILES: OCC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1cc(oc1C)C)C(=O)N(CC)CC
• InChI: InChI=1S/C18H27N3O5/c1-5-20(6-2)18(25)15-8-13(19-16(23)10-22)9-21(15)17(24)14-7-11(3)26-12(14)4/h7,13,15,22H,5-6,8-10H2,1-4H3,(H,19,23)/t13-,15-/m0/s1
• InChIKey: RHBCYJYZALYCDJ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,5-dimethylfuran-3-carbonyl)-N,N-diethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,5-dimethylfuran-3-carbonyl)-N,N-diethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,5-dimethyl-3-furoyl)-N,N-diethyl-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.447986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.992612
• LogD (pH = 7.4): -0.9926123
• Log P: -0.99261194
• 摩尔折射率: 96.3477 cm^3
• 极化性: 36.242058 Å^3
• 极化表面积: 103.09 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: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.86
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 6