(2S,4S)-4-amino-N,N-diethyl-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 631628
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1nc([nH]c1C)c1ccccc1)N)CC
• InChI: InChI=1S/C20H27N5O2/c1-4-24(5-2)19(26)16-11-15(21)12-25(16)20(27)17-13(3)22-18(23-17)14-9-7-6-8-10-14/h6-10,15-16H,4-5,11-12,21H2,1-3H3,(H,22,23)/t15-,16-/m0/s1
• InChIKey: IHAPRCQUGHJBNV-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.561942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9876641
• LogD (pH = 7.4): -0.77976525
• Log P: 0.80646795
• 摩尔折射率: 115.223 cm^3
• 极化性: 40.59209 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.47
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5