(2S,4S)-1-acetyl-N-ethyl-4-[3-(1-methyl-1H-pyrrol-2-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 496215
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1n(ccc1)C)C(=O)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C)NC(=O)CCc1cccn1C
• InChI: InChI=1S/C17H26N4O3/c1-4-18-17(24)15-10-13(11-21(15)12(2)22)19-16(23)8-7-14-6-5-9-20(14)3/h5-6,9,13,15H,4,7-8,10-11H2,1-3H3,(H,18,24)(H,19,23)/t13-,15-/m0/s1
• InChIKey: ZWAOEDNKQQJFCT-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-acetyl-N-ethyl-4-[3-(1-methyl-1H-pyrrol-2-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-acetyl-N-ethyl-4-[3-(1-methylpyrrol-2-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-acetyl-N-ethyl-4-{[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.167951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8028283
• LogD (pH = 7.4): -0.8028282
• Log P: -0.8028282
• 摩尔折射率: 90.5268 cm^3
• 极化性: 34.828728 Å^3
• 极化表面积: 83.44 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: 3
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.24
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6