(2S,4R)-4-cyclobutaneamido-N-ethyl-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 740890
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCC2)C1)Cc1nc(ccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(n1)C)NC(=O)C1CCC1
• InChI: InChI=1S/C19H28N4O2/c1-3-20-19(25)17-10-16(22-18(24)14-7-5-8-14)12-23(17)11-15-9-4-6-13(2)21-15/h4,6,9,14,16-17H,3,5,7-8,10-12H2,1-2H3,(H,20,25)(H,22,24)/t16-,17+/m1/s1
• InChIKey: JRSHCZLQVKUJDB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclobutaneamido-N-ethyl-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclobutaneamido-N-ethyl-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-1-[(6-methylpyridin-2-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.157116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1619768
• LogD (pH = 7.4): 0.55941325
• Log P: 0.56772274
• 摩尔折射率: 95.7709 cm^3
• 极化性: 37.62184 Å^3
• 极化表面积: 74.33 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: -0.23
• LOG S: -1.52
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6