(2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 690256
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CO)Cc1cocc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)CO)CC
• InChI: InChI=1S/C16H25N3O4/c1-3-18(4-2)16(22)14-7-13(17-15(21)10-20)9-19(14)8-12-5-6-23-11-12/h5-6,11,13-14,20H,3-4,7-10H2,1-2H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: RMDMPPXUTGXLLM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(furan-3-ylmethyl)-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(3-furylmethyl)-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.485709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7714032
• LogD (pH = 7.4): -0.7977552
• Log P: -0.74833024
• 摩尔折射率: 85.7192 cm^3
• 极化性: 33.17651 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.47
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 7