(2S,4S)-N-ethyl-4-(2-methylfuran-3-amido)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 502604
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)c2cnccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2c(occ2)C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccnc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C19H22N4O4/c1-3-21-18(25)16-9-14(22-17(24)15-6-8-27-12(15)2)11-23(16)19(26)13-5-4-7-20-10-13/h4-8,10,14,16H,3,9,11H2,1-2H3,(H,21,25)(H,22,24)/t14-,16-/m0/s1
• InChIKey: QNOCIVMTSGLHDU-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-methylfuran-3-amido)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-methylfuran-3-amido)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(2-methyl-3-furoyl)amino]-1-(pyridin-3-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.27532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3237843
• LogD (pH = 7.4): -0.3189691
• Log P: -0.31890723
• 摩尔折射率: 98.3641 cm^3
• 极化性: 36.783436 Å^3
• 极化表面积: 104.54 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: 2
• Log P: -1.03
• LOG S: -2.33
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5