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

• ChemBase编号: 483856
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(=O)CCNC(=O)C)[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCNC(=O)C)c1ccccc1
• InChI: InChI=1S/C19H24N2O2/c1-3-8-17-11-7-12-18(16-9-5-4-6-10-16)21(17)19(23)13-14-20-15(2)22/h3-7,9-10,12,17-18H,1,8,11,13-14H2,2H3,(H,20,22)/t17-,18+/m1/s1
• InChIKey: AYXNTKYYRWLGCC-MSOLQXFVSA-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}acetamide
• 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}acetamide
• 别名: N-{3-[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]-3-oxopropyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.039265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0570633
• LogD (pH = 7.4): 2.0570636
• Log P: 2.0570636
• 摩尔折射率: 92.7375 cm^3
• 极化性: 35.472786 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.22
• LOG S: -3.37
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6