N-[(3S,5S)-1-[(3-ethenylphenyl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase编号: 864468
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncccc2)C1)Cc1cc(C=C)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C=C)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-3-16-8-7-9-17(12-16)14-26-15-18(13-20(26)22(28)23-4-2)25-21(27)19-10-5-6-11-24-19/h3,5-12,18,20H,1,4,13-15H2,2H3,(H,23,28)(H,25,27)/t18-,20-/m0/s1
• InChIKey: NSNXOAUBRFMEEF-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-[(3-ethenylphenyl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-[(3-ethenylphenyl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-vinylbenzyl)pyrrolidin-3-yl]pyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.560105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91235185
• LogD (pH = 7.4): 2.033361
• Log P: 2.1072426
• 摩尔折射率: 109.6862 cm^3
• 极化性: 42.11252 Å^3
• 极化表面积: 74.33 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: 0.94
• LOG S: -2.76
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7