N-[(3R,5S)-1-(furan-2-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 602348
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2n(ccn2)C)C1)Cc1occc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccco1)NC(=O)c1nccn1C)C
• InChI: InChI=1S/C18H25N5O3/c1-12(2)20-17(24)15-9-13(10-23(15)11-14-5-4-8-26-14)21-18(25)16-19-6-7-22(16)3/h4-8,12-13,15H,9-11H2,1-3H3,(H,20,24)(H,21,25)/t13-,15+/m1/s1
• InChIKey: GOXNKHGXHGKTGY-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-(furan-2-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-(furan-2-ylmethyl)-5-(isopropylcarbamoyl)pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide
• 别名: (4R)-1-(2-furylmethyl)-N-isopropyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.692461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6123356
• LogD (pH = 7.4): 0.13575716
• Log P: 0.16193528
• 摩尔折射率: 96.6672 cm^3
• 极化性: 36.835125 Å^3
• 极化表面积: 92.4 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: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.05
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 6