N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-ethoxyacetyl)pyrrolidin-3-yl]-1-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 777647
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2n(cnc2)C)C1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cncn1C
• InChI: InChI=1S/C18H29N5O4/c1-5-22(6-2)18(26)14-8-13(10-23(14)16(24)11-27-7-3)20-17(25)15-9-19-12-21(15)4/h9,12-14H,5-8,10-11H2,1-4H3,(H,20,25)/t13-,14+/m1/s1
• InChIKey: OIJFSUCXXQZZGL-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.533515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.620804
• LogD (pH = 7.4): -1.5086625
• Log P: -1.5068384
• 摩尔折射率: 100.7637 cm^3
• 极化性: 38.162247 Å^3
• 极化表面积: 96.77 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.84
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8