N-{3-oxo-3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}methanesulfonamide

• ChemBase编号: 348909
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1(C(=O)CCNS(=O)(=O)C)[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCNS(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C18H24N2O3S/c1-3-8-16-11-7-12-17(15-9-5-4-6-10-15)20(16)18(21)13-14-19-24(2,22)23/h3-7,9-10,12,16-17,19H,1,8,11,13-14H2,2H3/t16-,17+/m1/s1
• InChIKey: CQDDVHJFHFEYJT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-{3-oxo-3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}methanesulfonamide
• IUPAC传统名: N-{3-oxo-3-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]propyl}methanesulfonamide
• 别名: N-{3-[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]-3-oxopropyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.217693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5521014
• LogD (pH = 7.4): 1.5520438
• Log P: 1.5521023
• 摩尔折射率: 96.3385 cm^3
• 极化性: 37.73103 Å^3
• 极化表面积: 66.48 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: 2.37
• LOG S: -3.77
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6