(2S,4S)-N-ethyl-4-[2-(1H-imidazol-1-yl)acetamido]-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 659537
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1cncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccn1C)NC(=O)Cn1ccnc1
• InChI: InChI=1S/C18H24N6O3/c1-3-20-17(26)15-9-13(21-16(25)11-23-8-6-19-12-23)10-24(15)18(27)14-5-4-7-22(14)2/h4-8,12-13,15H,3,9-11H2,1-2H3,(H,20,26)(H,21,25)/t13-,15-/m0/s1
• InChIKey: HCVOCDHACRENGE-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(1H-imidazol-1-yl)acetamido]-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(imidazol-1-yl)acetamido]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(1H-imidazol-1-ylacetyl)amino]-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.755856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8156922
• LogD (pH = 7.4): -1.351258
• Log P: -1.2918739
• 摩尔折射率: 99.0708 cm^3
• 极化性: 37.382698 Å^3
• 极化表面积: 101.26 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: 4
• 质子供体: 2
• Log P: -2.97
• LOG S: -0.69
• 极化表面积: 101.26 Å^2
• 可自由旋转的化学键: 6