1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 329062
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)CN2C[C@@H]([C@@](CC2)(O)C)O)c2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H22N2O4/c1-16(21)6-7-17(10-14(16)19)11-15(20)18-8-9-22-13-5-3-2-4-12(13)18/h2-5,14,19,21H,6-11H2,1H3/t14-,16+/m0/s1
• InChIKey: XBCDDMYWOSUKSV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5047864
• LogD (pH = 7.4): -0.5071147
• Log P: -0.4543339
• 摩尔折射率: 81.4197 cm^3
• 极化性: 31.951889 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.48
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 2