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

• ChemBase编号: 422005
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(C(=O)CCN2OCCCC2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C16H26N2O2/c1-3-7-15-9-6-8-14(2)18(15)16(19)10-12-17-11-4-5-13-20-17/h3,6,8,14-15H,1,4-5,7,9-13H2,2H3/t14-,15-/m1/s1
• InChIKey: UDSSBWPGKOBNTL-HUUCEWRRSA-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-oxazinan-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-oxazinan-2-yl)propan-1-one
• 别名: 2-{3-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-3-oxopropyl}-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7045696
• LogD (pH = 7.4): 1.7050366
• Log P: 1.7050426
• 摩尔折射率: 81.9922 cm^3
• 极化性: 31.684753 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: 2.76
• LOG S: -3.59
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5