N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 541063
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2[nH]ccc2)C1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H28N6O2/c1-3-9-24-10-8-22-17(24)13-25-12-14(11-16(25)19(27)20-4-2)23-18(26)15-6-5-7-21-15/h5-8,10,14,16,21H,3-4,9,11-13H2,1-2H3,(H,20,27)(H,23,26)/t14-,16+/m1/s1
• InChIKey: OOUDMSSOBCIZBC-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780476
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.32583264
• LogD (pH = 7.4): 0.24096219
• Log P: 0.25995076
• 摩尔折射率: 103.6162 cm^3
• 极化性: 39.483196 Å^3
• 极化表面积: 95.05 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: 4
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.53
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 8