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

• ChemBase编号: 399809
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)COCC)Cc1nc(c[nH]1)C
• Canonical SMILES: CCOCC(=O)N[C@H]1C[C@H](N(C1)Cc1[nH]cc(n1)C)C(=O)N(CC)CC
• InChI: InChI=1S/C18H31N5O3/c1-5-22(6-2)18(25)15-8-14(21-17(24)12-26-7-3)10-23(15)11-16-19-9-13(4)20-16/h9,14-15H,5-8,10-12H2,1-4H3,(H,19,20)(H,21,24)/t14-,15-/m0/s1
• InChIKey: CXEIVKVNWAZYOE-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.867054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5053273
• LogD (pH = 7.4): -0.82531935
• Log P: -0.8025747
• 摩尔折射率: 99.5789 cm^3
• 极化性: 38.627514 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.16
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 9