N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propoxyacetyl)pyrrolidin-3-yl]-1-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 827104
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2n(ccn2)C)C1)C(=O)COCCC
• Canonical SMILES: CCCOCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1nccn1C
• InChI: InChI=1S/C17H27N5O4/c1-4-8-26-11-14(23)22-10-12(9-13(22)16(24)18-5-2)20-17(25)15-19-6-7-21(15)3/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,18,24)(H,20,25)/t12-,13-/m0/s1
• InChIKey: YZARKTXTOYUZQW-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1089756
• LogD (pH = 7.4): -1.1072787
• Log P: -1.1072564
• 摩尔折射率: 95.2421 cm^3
• 极化性: 36.338516 Å^3
• 极化表面积: 105.56 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: 2
• Log P: -0.34
• LOG S: -2.88
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8