(2S,4S)-4-cyclohexaneamido-N-ethyl-1-methyl-N-(2-methylprop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 839149
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: C(=O)([C@H]1N(C[C@@H](NC(=O)C2CCCCC2)C1)C)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)C1CCCCC1)CC(=C)C
• InChI: InChI=1S/C19H33N3O2/c1-5-22(12-14(2)3)19(24)17-11-16(13-21(17)4)20-18(23)15-9-7-6-8-10-15/h15-17H,2,5-13H2,1,3-4H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: IVKPRFNOQCNCMA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclohexaneamido-N-ethyl-1-methyl-N-(2-methylprop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclohexaneamido-N-ethyl-1-methyl-N-(2-methylprop-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(cyclohexylcarbonyl)amino]-N-ethyl-1-methyl-N-(2-methylprop-2-en-1-yl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.942697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4633163
• LogD (pH = 7.4): 1.8006673
• Log P: 1.9355046
• 摩尔折射率: 96.7893 cm^3
• 极化性: 37.967125 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.07
• LOG S: -3.41
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6