(2S,6S)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 710987
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)Cc1nc(no1)Cc1ccccc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1onc(n1)Cc1ccccc1)CC=C)C
• InChI: InChI=1S/C22H27N3O/c1-4-9-19-13-17(3)14-20(10-5-2)25(19)16-22-23-21(24-26-22)15-18-11-7-6-8-12-18/h4-8,11-13,19-20H,1-2,9-10,14-16H2,3H3/t19-,20-/m0/s1
• InChIKey: WTEZXYOFECJEEB-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2,6-diallyl-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8315191
• LogD (pH = 7.4): 4.591979
• Log P: 5.2193375
• 摩尔折射率: 108.4525 cm^3
• 极化性: 40.824898 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -3.88
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8