(2S,4R)-4-butanamido-N,N-diethyl-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 319309
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(nc(c(n1C)C)C)CN1[C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CCC
• Canonical SMILES: CCCC(=O)N[C@@H]1C[C@H](N(C1)Cc1nc(c(n1C)C)C)C(=O)N(CC)CC
• InChI: InChI=1S/C20H35N5O2/c1-7-10-19(26)22-16-11-17(20(27)24(8-2)9-3)25(12-16)13-18-21-14(4)15(5)23(18)6/h16-17H,7-13H2,1-6H3,(H,22,26)/t16-,17+/m1/s1
• InChIKey: KFFIGDXMFJPMMW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-butanamido-N,N-diethyl-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-butanamido-N,N-diethyl-1-[(trimethylimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(butyrylamino)-N,N-diethyl-1-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.811369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4011365
• LogD (pH = 7.4): 0.5339405
• Log P: 0.58308077
• 摩尔折射率: 107.6512 cm^3
• 极化性: 41.43377 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.12
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8