4-{2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 644809
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CN1C(=O)COc2c1cc(C)cc2
• InChI: InChI=1S/C19H26N2O4/c1-4-14-10-20(8-7-19(14,3)24)17(22)11-21-15-9-13(2)5-6-16(15)25-12-18(21)23/h5-6,9,14,24H,4,7-8,10-12H2,1-3H3/t14-,19+/m0/s1
• InChIKey: IJCNDUWFWHDMJR-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-{2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-6-methyl-2H-1,4-benzoxazin-3-one
• 别名: 4-{2-[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-6-methyl-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 14.696459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7730227
• LogD (pH = 7.4): 0.7730227
• Log P: 0.7730227
• 摩尔折射率: 94.0623 cm^3
• 极化性: 36.45827 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.88
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3