(2S,4R)-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)-4-[3-(1-methylcyclopropyl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 425968
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CCC1(CC1)C)Cc1nc[nH]c1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)CCC1(C)CC1)CC
• InChI: InChI=1S/C20H33N5O2/c1-4-24(5-2)19(27)17-10-15(12-25(17)13-16-11-21-14-22-16)23-18(26)6-7-20(3)8-9-20/h11,14-15,17H,4-10,12-13H2,1-3H3,(H,21,22)(H,23,26)/t15-,17+/m1/s1
• InChIKey: MDGCNAUIIVPEGH-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)-4-[3-(1-methylcyclopropyl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)-4-[3-(1-methylcyclopropyl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)-4-{[3-(1-methylcyclopropyl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.907597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21070524
• LogD (pH = 7.4): 0.56758183
• Log P: 0.60468763
• 摩尔折射率: 104.9866 cm^3
• 极化性: 40.941135 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.5
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 9