(2R,6R)-1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 464910
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1onc(n1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H22FN3O/c1-3-6-17-10-4-7-14(2)23(17)13-19-21-18(22-24-19)12-15-8-5-9-16(20)11-15/h3-5,7-9,11,14,17H,1,6,10,12-13H2,2H3/t14-,17-/m1/s1
• InChIKey: IKSXIMQXZWKZKN-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-6-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): 2.6261497
• LogD (pH = 7.4): 4.1991205
• Log P: 4.4762573
• 摩尔折射率: 95.2178 cm^3
• 极化性: 35.170532 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.05
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6