(2S,4S)-N-ethyl-4-(furan-2-amido)-1-[2-(pyridin-4-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 736884
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)Cc2ccncc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2occc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccncc1)NC(=O)c1ccco1
• InChI: InChI=1S/C19H22N4O4/c1-2-21-18(25)15-11-14(22-19(26)16-4-3-9-27-16)12-23(15)17(24)10-13-5-7-20-8-6-13/h3-9,14-15H,2,10-12H2,1H3,(H,21,25)(H,22,26)/t14-,15-/m0/s1
• InChIKey: WVCXQRRRBLAYEM-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(furan-2-amido)-1-[2-(pyridin-4-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(furan-2-amido)-1-[2-(pyridin-4-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(2-furoylamino)-1-(pyridin-4-ylacetyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.014821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7316257
• LogD (pH = 7.4): -0.6199863
• Log P: -0.61830205
• 摩尔折射率: 97.1433 cm^3
• 极化性: 37.062737 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.5
• LOG S: -1.48
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6