(2S,4S)-1-methyl-4-(2-methylpropanamido)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-2-carboxamide

• ChemBase编号: 737724
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: N1([C@H](C(=O)NCCCN2C(=O)CCC2)C[C@H](NC(=O)C(C)C)C1)C
• Canonical SMILES: O=C(C(C)C)N[C@@H]1CN([C@@H](C1)C(=O)NCCCN1CCCC1=O)C
• InChI: InChI=1S/C17H30N4O3/c1-12(2)16(23)19-13-10-14(20(3)11-13)17(24)18-7-5-9-21-8-4-6-15(21)22/h12-14H,4-11H2,1-3H3,(H,18,24)(H,19,23)/t13-,14-/m0/s1
• InChIKey: RIEHEYYHJJSAPW-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-methyl-4-(2-methylpropanamido)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-methyl-4-(2-methylpropanamido)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-(isobutyrylamino)-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.334442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.18532
• LogD (pH = 7.4): -1.0367371
• Log P: -0.95706916
• 摩尔折射率: 91.7495 cm^3
• 极化性: 35.76863 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -1.45
• LOG S: -1.74
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7