(2S,4R)-4-amino-N-ethyl-1-[4-(2-methylfuran-3-amido)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 414584
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)c2ccc(NC(=O)c3c(occ3)C)cc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)NC(=O)c1ccoc1C)N
• InChI: InChI=1S/C20H24N4O4/c1-3-22-19(26)17-10-14(21)11-24(17)20(27)13-4-6-15(7-5-13)23-18(25)16-8-9-28-12(16)2/h4-9,14,17H,3,10-11,21H2,1-2H3,(H,22,26)(H,23,25)/t14-,17+/m1/s1
• InChIKey: VOXZCQNEYICGCM-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[4-(2-methylfuran-3-amido)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[4-(2-methylfuran-3-amido)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-{4-[(2-methyl-3-furoyl)amino]benzoyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.209862
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6220078
• LogD (pH = 7.4): -1.4199344
• Log P: 0.31762895
• 摩尔折射率: 105.9402 cm^3
• 极化性: 39.347137 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: -0.76
• LOG S: -2.66
• 极化表面积: 117.67 Å^2
• 可自由旋转的化学键: 5