(2S,4R)-4-amino-N-ethyl-1-[2-(5-methylfuran-2-amido)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 532105
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)c2c(NC(=O)c3oc(cc3)C)cccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1NC(=O)c1ccc(o1)C)N
• InChI: InChI=1S/C20H24N4O4/c1-3-22-18(25)16-10-13(21)11-24(16)20(27)14-6-4-5-7-15(14)23-19(26)17-9-8-12(2)28-17/h4-9,13,16H,3,10-11,21H2,1-2H3,(H,22,25)(H,23,26)/t13-,16+/m1/s1
• InChIKey: SEGDEWQWYPQCEA-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[2-(5-methylfuran-2-amido)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[2-(5-methylfuran-2-amido)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-{2-[(5-methyl-2-furoyl)amino]benzoyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.686386
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0519967
• LogD (pH = 7.4): -0.84989864
• Log P: 0.88763005
• 摩尔折射率: 105.8177 cm^3
• 极化性: 39.35087 Å^3
• 极化表面积: 117.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.53
• LOG S: -2.46
• 极化表面积: 117.67 Å^2
• 可自由旋转的化学键: 5