(2S,4R)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-(2-phenylacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 734813
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1ccccc1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-3-22-21(26)19-12-17(13-24(19)14-18-10-9-15(2)27-18)23-20(25)11-16-7-5-4-6-8-16/h4-10,17,19H,3,11-14H2,1-2H3,(H,22,26)(H,23,25)/t17-,19+/m1/s1
• InChIKey: QNFDGPGBBODEBF-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-(2-phenylacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-(2-phenylacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-[(phenylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.912676
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.39574468
• LogD (pH = 7.4): 1.3900406
• Log P: 1.4423361
• 摩尔折射率: 104.1208 cm^3
• 极化性: 40.1806 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.82
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7