(2S,4S)-4-cyclobutaneamido-N-ethyl-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 388926
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)Cn2c(=O)cccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)C2CCC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1ccccc1=O)NC(=O)C1CCC1
• InChI: InChI=1S/C19H26N4O4/c1-2-20-19(27)15-10-14(21-18(26)13-6-5-7-13)11-23(15)17(25)12-22-9-4-3-8-16(22)24/h3-4,8-9,13-15H,2,5-7,10-12H2,1H3,(H,20,27)(H,21,26)/t14-,15-/m0/s1
• InChIKey: QPSLAEGPCNDXSU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclobutaneamido-N-ethyl-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclobutaneamido-N-ethyl-1-[2-(2-oxopyridin-1-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-1-[(2-oxopyridin-1(2H)-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.069745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9831588
• LogD (pH = 7.4): -0.98315865
• Log P: -0.98315865
• 摩尔折射率: 99.9 cm^3
• 极化性: 37.959927 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -1.08
• LOG S: -2.32
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 6