(2S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 322289
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1oc2c(c1C)cc(cc2)C)NC(=O)CO
• InChI: InChI=1S/C20H27N3O4/c1-4-21-20(26)16-8-14(22-19(25)11-24)9-23(16)10-18-13(3)15-7-12(2)5-6-17(15)27-18/h5-7,14,16,24H,4,8-11H2,1-3H3,(H,21,26)(H,22,25)/t14-,16-/m0/s1
• InChIKey: QNTNJYWMTYMCJB-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-ethyl-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516634
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8949907
• LogD (pH = 7.4): 0.4845623
• Log P: 0.6369075
• 摩尔折射率: 102.3615 cm^3
• 极化性: 40.480824 Å^3
• 极化表面积: 94.81 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: 3
• Log P: 0.91
• LOG S: -2.7
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 6