3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-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: 607299
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2c[nH]c3c2cccc3)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H28N4O2/c1-3-7-19-9-6-8-17(2)28(19)24(29)15-14-23-27-26-22(30-23)13-12-18-16-25-21-11-5-4-10-20(18)21/h3-6,8,10-11,16-17,19,25H,1,7,9,12-15H2,2H3/t17-,19-/m1/s1
• InChIKey: MMPNKHYPAHSMHD-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-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-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-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-[2-(5-{3-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-1,3,4-oxadiazol-2-yl)ethyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1843622
• LogD (pH = 7.4): 3.184363
• Log P: 3.184363
• 摩尔折射率: 119.8946 cm^3
• 极化性: 45.8582 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -6.49
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8