(2S,4R)-N,N-diethyl-1-(1-methyl-1H-imidazole-5-carbonyl)-4-propanamidopyrrolidine-2-carboxamide

• ChemBase编号: 330330
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)c2n(cnc2)C)[C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CC
• Canonical SMILES: CCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1cncn1C)C(=O)N(CC)CC
• InChI: InChI=1S/C17H27N5O3/c1-5-15(23)19-12-8-13(16(24)21(6-2)7-3)22(10-12)17(25)14-9-18-11-20(14)4/h9,11-13H,5-8,10H2,1-4H3,(H,19,23)/t12-,13+/m1/s1
• InChIKey: NVVDAHBLLXYNEU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(1-methyl-1H-imidazole-5-carbonyl)-4-propanamidopyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-propanamidopyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-4-(propionylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.389374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.097741
• LogD (pH = 7.4): -0.99070877
• Log P: -0.98898906
• 摩尔折射率: 94.1886 cm^3
• 极化性: 35.599533 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: -1.72
• LOG S: -1.59
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6