N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 595738
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C[C@H](NC(=O)CN2C(=O)CCC2)[C@H](C1)CCC)Cc1nc[nH]c1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CCCC1=O)Cc1c[nH]cn1
• InChI: InChI=1S/C17H27N5O2/c1-2-4-13-8-21(9-14-7-18-12-19-14)10-15(13)20-16(23)11-22-6-3-5-17(22)24/h7,12-13,15H,2-6,8-11H2,1H3,(H,18,19)(H,20,23)/t13-,15-/m0/s1
• InChIKey: QKHLWWHKQIMAGN-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(1H-imidazol-4-ylmethyl)-4-propyl-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.906858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1234262
• LogD (pH = 7.4): -0.7110495
• Log P: -0.4384342
• 摩尔折射率: 91.2074 cm^3
• 极化性: 35.428764 Å^3
• 极化表面积: 81.33 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: -0.66
• LOG S: -2.38
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7