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

• ChemBase编号: 733092
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C)Cc1ccc(c2occc2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)c1ccco1)NC(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-3-21-20(25)18-11-17(22-14(2)24)13-23(18)12-15-6-8-16(9-7-15)19-5-4-10-26-19/h4-10,17-18H,3,11-13H2,1-2H3,(H,21,25)(H,22,24)/t17-,18-/m0/s1
• InChIKey: KONYLMMISBCBHK-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.184531
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45197976
• LogD (pH = 7.4): 0.9106401
• Log P: 1.0556602
• 摩尔折射率: 99.3854 cm^3
• 极化性: 39.769127 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: 0.94
• LOG S: -2.59
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6