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

• ChemBase编号: 493818
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncc[nH]2)C1)Cc1cc(C=C)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C=C)NC(=O)c1ncc[nH]1
• InChI: InChI=1S/C20H25N5O2/c1-3-14-6-5-7-15(10-14)12-25-13-16(11-17(25)19(26)21-4-2)24-20(27)18-22-8-9-23-18/h3,5-10,16-17H,1,4,11-13H2,2H3,(H,21,26)(H,22,23)(H,24,27)/t16-,17+/m1/s1
• InChIKey: BCIJVBKXLQKYHO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-[(3-ethenylphenyl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-[(3-ethenylphenyl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(1H-imidazol-2-ylcarbonyl)amino]-1-(3-vinylbenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.86093
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.02205866
• LogD (pH = 7.4): 1.1187004
• Log P: 1.1981397
• 摩尔折射率: 104.6471 cm^3
• 极化性: 39.832718 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.53
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7