1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 478129
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: N1(C(=O)CCN2OCCC2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCN1CCCO1)C
• InChI: InChI=1S/C15H24N2O2/c1-3-6-14-8-4-7-13(2)17(14)15(18)9-11-16-10-5-12-19-16/h3-4,7,13-14H,1,5-6,8-12H2,2H3/t13-,14-/m1/s1
• InChIKey: SLPGBHLIMZSYDV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: (2R*,6R*)-2-allyl-1-(3-isoxazolidin-2-ylpropanoyl)-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): 1.1875538
• LogD (pH = 7.4): 1.1876783
• Log P: 1.1876799
• 摩尔折射率: 77.3476 cm^3
• 极化性: 29.842548 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5