1-(furan-2-yl)-2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethane-1,2-dione

• ChemBase编号: 478710
• 分子式: C15H17NO3
• 平均质量: 259.30038
• 单一同位素质量: 259.12084341
• SMILES: C(=O)(C(=O)c1occc1)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)C(=O)c1ccco1)C
• InChI: InChI=1S/C15H17NO3/c1-3-6-12-8-4-7-11(2)16(12)15(18)14(17)13-9-5-10-19-13/h3-5,7,9-12H,1,6,8H2,2H3/t11-,12-/m1/s1
• InChIKey: FNOPQZZBLLSUTM-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]ethane-1,2-dione
• 别名: 2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-1-(2-furyl)-2-oxoethanone

理论计算性质

JChem

• LogD (pH = 7.4): 2.3317487
• Log P: 2.3317487
• 摩尔折射率: 73.3735 cm^3
• 极化性: 27.50903 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3317487

Provided by Chembridge

• Log P: 1.6
• LOG S: -2.46
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0