(2S,4R)-1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-acetamido-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 344739
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)C)C(=O)Cn1c(c(nc1)C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cn1cnc(c1C)C)NC(=O)C)CC
• InChI: InChI=1S/C18H29N5O3/c1-6-21(7-2)18(26)16-8-15(20-14(5)24)9-23(16)17(25)10-22-11-19-12(3)13(22)4/h11,15-16H,6-10H2,1-5H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: LRUPEXRUNZYEGZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-acetamido-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[2-(4,5-dimethylimidazol-1-yl)acetyl]-4-acetamido-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(acetylamino)-1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.631062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4091423
• LogD (pH = 7.4): -1.6064606
• Log P: -1.4581941
• 摩尔折射率: 98.2538 cm^3
• 极化性: 37.561882 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.59
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6