1-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 441384
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2c[nH]c3c2cccc3)[C@H](C=CC[C@@H]1CC=C)CCCC
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)CCCC
• InChI: InChI=1S/C26H32N4O2/c1-3-5-10-21-12-8-11-20(9-4-2)30(21)26(31)16-15-24-28-29-25(32-24)17-19-18-27-23-14-7-6-13-22(19)23/h4,6-8,12-14,18,20-21,27H,2-3,5,9-11,15-17H2,1H3/t20-,21-/m0/s1
• InChIKey: IYBXBBNLGFACKF-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[(2S,6S)-2-butyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 3-[(5-{3-[(2S*,6S*)-2-allyl-6-butyl-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-1,3,4-oxadiazol-2-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.151453
• LogD (pH = 7.4): 4.151454
• Log P: 4.151454
• 摩尔折射率: 129.0196 cm^3
• 极化性: 49.62319 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -6.83
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8