(2S,4S)-1-cyclohexyl-4-(4-ethenylbenzamido)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 609030
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(C=C)cc2)C1)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C22H31N3O2/c1-3-16-10-12-17(13-11-16)21(26)24-18-14-20(22(27)23-4-2)25(15-18)19-8-6-5-7-9-19/h3,10-13,18-20H,1,4-9,14-15H2,2H3,(H,23,27)(H,24,26)/t18-,20-/m0/s1
• InChIKey: ZAFQQGKSEUTJBL-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclohexyl-4-(4-ethenylbenzamido)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclohexyl-4-(4-ethenylbenzamido)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclohexyl-N-ethyl-4-[(4-vinylbenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.945807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.627557
• LogD (pH = 7.4): 2.3803315
• Log P: 3.0138621
• 摩尔折射率: 108.6167 cm^3
• 极化性: 41.892765 Å^3
• 极化表面积: 61.44 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: 2.5
• LOG S: -4.03
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6