(2S,4R)-N-ethyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 591791
• 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)NCC)C[C@H](C1)NC(=O)Cc1nonc1C)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)Cc1nonc1C
• InChI: InChI=1S/C18H25N5O4/c1-4-19-18(25)16-7-13(9-23(16)10-14-6-5-11(2)26-14)20-17(24)8-15-12(3)21-27-22-15/h5-6,13,16H,4,7-10H2,1-3H3,(H,19,25)(H,20,24)/t13-,16+/m1/s1
• InChIKey: BOMPBJDDIGZJJT-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamido]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-{[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.283818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3549308
• LogD (pH = 7.4): -0.48837695
• Log P: -0.4515982
• 摩尔折射率: 98.7109 cm^3
• 极化性: 37.163105 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: -0.94
• LOG S: -2.44
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 7