3-(1H-indol-3-yl)-1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one

• ChemBase编号: 663971
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H24N2O/c1-3-7-17-9-6-8-15(2)22(17)20(23)13-12-16-14-21-19-11-5-4-10-18(16)19/h3-6,8,10-11,14-15,17,21H,1,7,9,12-13H2,2H3/t15-,17-/m1/s1
• InChIKey: PTPCKCYMCILEOR-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one
• IUPAC传统名: 3-(1H-indol-3-yl)-1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]propan-1-one
• 别名: 3-{3-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-3-oxopropyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.9353387
• LogD (pH = 7.4): 3.9353395
• Log P: 3.9353395
• 摩尔折射率: 95.78 cm^3
• 极化性: 37.70068 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.14
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5