(2S,4S)-4-cyclobutaneamido-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 687203
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)Cc2c(onc2C)C)[C@H](C(=O)NCC)C[C@H](NC(=O)C2CCC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1c(C)noc1C)NC(=O)C1CCC1
• InChI: InChI=1S/C19H28N4O4/c1-4-20-19(26)16-8-14(21-18(25)13-6-5-7-13)10-23(16)17(24)9-15-11(2)22-27-12(15)3/h13-14,16H,4-10H2,1-3H3,(H,20,26)(H,21,25)/t14-,16-/m0/s1
• InChIKey: JJSXIIQWOSYYMW-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclobutaneamido-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclobutaneamido-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclobutylcarbonyl)amino]-1-[(3,5-dimethylisoxazol-4-yl)acetyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.733096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39525652
• LogD (pH = 7.4): -0.39520955
• Log P: -0.39520893
• 摩尔折射率: 99.4222 cm^3
• 极化性: 37.876274 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: -0.47
• LOG S: -2.85
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6