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

• ChemBase编号: 769179
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCC2)C1)Cc1n(ccn1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1nccn1C)NC(=O)C1CCC1
• InChI: InChI=1S/C17H27N5O2/c1-3-18-17(24)14-9-13(20-16(23)12-5-4-6-12)10-22(14)11-15-19-7-8-21(15)2/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,18,24)(H,20,23)/t13-,14+/m1/s1
• InChIKey: JIAZICRCWBWCSC-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.170925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85483134
• LogD (pH = 7.4): -0.26944956
• Log P: -0.24907437
• 摩尔折射率: 91.037 cm^3
• 极化性: 35.3504 Å^3
• 极化表面积: 79.26 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: -0.52
• LOG S: -2.5
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6