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

• ChemBase编号: 625457
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(C(=O)Cn2c(ncc2)C)[C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1ccnc1C)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H24N6O3/c1-3-19-18(27)15-9-13(22-17(26)14-5-4-6-21-14)10-24(15)16(25)11-23-8-7-20-12(23)2/h4-8,13,15,21H,3,9-11H2,1-2H3,(H,19,27)(H,22,26)/t13-,15-/m0/s1
• InChIKey: YAIFDQPNSOPTSU-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.386433 Å^3
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.774907
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.395816
• LogD (pH = 7.4): -1.6108756
• Log P: -1.3924853
• 摩尔折射率: 98.6148 cm^3

Provided by Chembridge

• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: -0.64
• LOG S: -2.68