3-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 587879
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCO[C@H]2[C@H]1CCCC2)C
• InChI: InChI=1S/C17H24N2O3/c1-11-10-12(2)18(3)16(20)15(11)17(21)19-8-9-22-14-7-5-4-6-13(14)19/h10,13-14H,4-9H2,1-3H3/t13-,14-/m1/s1
• InChIKey: LVDPUDDTKOQNNT-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(4aR,8aR)-octahydro-1,4-benzoxazine-4-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 1,4,6-trimethyl-3-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylcarbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.109591
• LogD (pH = 7.4): 1.109593
• Log P: 1.109593
• 摩尔折射率: 85.8909 cm^3
• 极化性: 32.493904 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.33
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 1