(2S,4S)-4-acetamido-N-ethyl-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 712756
• 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)C)Cc1ccc(c2oc(cc2)C)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)c1ccc(o1)C)NC(=O)C
• InChI: InChI=1S/C21H27N3O3/c1-4-22-21(26)19-11-18(23-15(3)25)13-24(19)12-16-6-8-17(9-7-16)20-10-5-14(2)27-20/h5-10,18-19H,4,11-13H2,1-3H3,(H,22,26)(H,23,25)/t18-,19-/m0/s1
• InChIKey: LJVAFEJQUSIFBK-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-acetamido-N-ethyl-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-acetamido-N-ethyl-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-N-ethyl-1-[4-(5-methyl-2-furyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.191037
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.25929245
• LogD (pH = 7.4): 1.108156
• Log P: 1.2552216
• 摩尔折射率: 104.5351 cm^3
• 极化性: 41.533367 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.09
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6