3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 848872
• 分子式: C23H23NO3
• 平均质量: 361.43362
• 单一同位素质量: 361.1677936
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)c2ccccc2)c2c(oc1)CCCC2=O
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1coc2c1C(=O)CCC2)c1ccccc1
• InChI: InChI=1S/C23H23NO3/c1-2-8-17-11-6-12-19(16-9-4-3-5-10-16)24(17)23(26)18-15-27-21-14-7-13-20(25)22(18)21/h2-6,9-10,12,15,17,19H,1,7-8,11,13-14H2/t17-,19+/m1/s1
• InChIKey: VWKLPHXRGITTTA-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.038007
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9917264
• LogD (pH = 7.4): 3.9917264
• Log P: 3.9917264
• 摩尔折射率: 106.7187 cm^3
• 极化性: 39.831844 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.44
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4