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

• ChemBase编号: 773557
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: N1([C@@H](C=CC[C@H]1CC=C)c1ccccc1)Cc1nc(no1)Cc1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1onc(n1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O/c1-2-10-21-15-9-16-22(20-13-7-4-8-14-20)27(21)18-24-25-23(26-28-24)17-19-11-5-3-6-12-19/h2-9,11-14,16,21-22H,1,10,15,17-18H2/t21-,22+/m1/s1
• InChIKey: NWGULQZKWVNPID-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6S*)-2-allyl-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-6-phenyl-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): 3.9980485
• LogD (pH = 7.4): 5.4915004
• Log P: 5.7053432
• 摩尔折射率: 114.8654 cm^3
• 极化性: 43.300262 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.31
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7