(2S,4R)-4-(furan-2-amido)-N-methyl-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 862250
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2occc2)C1)Cc1nc(on1)CC(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1noc(n1)CC(C)C)NC(=O)c1ccco1
• InChI: InChI=1S/C18H25N5O4/c1-11(2)7-16-21-15(22-27-16)10-23-9-12(8-13(23)17(24)19-3)20-18(25)14-5-4-6-26-14/h4-6,11-13H,7-10H2,1-3H3,(H,19,24)(H,20,25)/t12-,13+/m1/s1
• InChIKey: QGVTUWJULGGZMG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(furan-2-amido)-N-methyl-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(furan-2-amido)-N-methyl-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-(2-furoylamino)-1-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.933067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7398055
• LogD (pH = 7.4): 0.7474334
• Log P: 0.7475317
• 摩尔折射率: 98.5151 cm^3
• 极化性: 37.034042 Å^3
• 极化表面积: 113.5 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: 7
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.47
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 7