(2S,4R)-1-(furan-2-ylmethyl)-N-methyl-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 600379
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)Cn1c(=O)cccc1)Cc1occc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccco1)NC(=O)Cn1ccccc1=O
• InChI: InChI=1S/C18H22N4O4/c1-19-18(25)15-9-13(10-22(15)11-14-5-4-8-26-14)20-16(23)12-21-7-3-2-6-17(21)24/h2-8,13,15H,9-12H2,1H3,(H,19,25)(H,20,23)/t13-,15+/m1/s1
• InChIKey: MQHJRIZBAYJACL-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(furan-2-ylmethyl)-N-methyl-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(furan-2-ylmethyl)-N-methyl-4-[2-(2-oxopyridin-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-furylmethyl)-N-methyl-4-{[(2-oxopyridin-1(2H)-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.600292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8597071
• LogD (pH = 7.4): -1.0388604
• Log P: -1.0065061
• 摩尔折射率: 95.8835 cm^3
• 极化性: 36.243233 Å^3
• 极化表面积: 94.89 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: -1.74
• LOG S: -1.64
• 极化表面积: 96.58 Å^2
• 可自由旋转的化学键: 6