(2S,4R)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 567336
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)Cc2ccncc2)C(=O)NCC)c(oc(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-4-22-20(26)18-10-16(12-24(18)11-15-5-7-21-8-6-15)23-19(25)17-9-13(2)27-14(17)3/h5-9,16,18H,4,10-12H2,1-3H3,(H,22,26)(H,23,25)/t16-,18+/m1/s1
• InChIKey: QSADQNKNDNSZHJ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(2,5-dimethyl-3-furoyl)amino]-N-ethyl-1-(pyridin-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.435412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22455844
• LogD (pH = 7.4): 0.5004293
• Log P: 0.5240584
• 摩尔折射率: 103.1847 cm^3
• 极化性: 39.01262 Å^3

Provided by Chembridge

• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.19