N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-1-propanoylpyrrolidine-2-carboxamide

• ChemBase编号: 732090
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(C1N(C(=O)CC)CCC1)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-2-21(25)24-17-9-15-20(24)22(26)23(19-13-6-7-14-19)16-8-12-18-10-4-3-5-11-18/h3-5,10-11,19-20H,2,6-7,9,13-17H2,1H3
• InChIKey: PYMBFODADSQOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-1-propanoylpyrrolidine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-1-propanoylpyrrolidine-2-carboxamide
• 别名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-1-propionylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.87067
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4067652
• LogD (pH = 7.4): 3.4067652
• Log P: 3.4067652
• 摩尔折射率: 100.5304 cm^3
• 极化性: 39.645767 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.49
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6