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

• ChemBase编号: 577980
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c(noc1CN1[C@@H](C=CC[C@H]1CC=C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1onc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H21N3O3/c1-3-5-15-7-4-6-13(2)22(15)11-18-20-19(21-25-18)14-8-9-16-17(10-14)24-12-23-16/h3-4,6,8-10,13,15H,1,5,7,11-12H2,2H3/t13-,15-/m1/s1
• InChIKey: YOSLAYUTDNISQE-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{[3-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7471642
• LogD (pH = 7.4): 3.4904115
• Log P: 4.0536075
• 摩尔折射率: 106.8331 cm^3
• 极化性: 36.905357 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -1.69
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5