6-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 590653
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: N1(c2cc(C(=O)N3C[C@@H]([C@@](CC3)(O)C)O)ccc2OCC1=O)C
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H20N2O5/c1-16(22)5-6-18(8-13(16)19)15(21)10-3-4-12-11(7-10)17(2)14(20)9-23-12/h3-4,7,13,19,22H,5-6,8-9H2,1-2H3/t13-,16+/m0/s1
• InChIKey: FJNKZCQVBIWDAU-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1749861
• LogD (pH = 7.4): -1.1749864
• Log P: -1.174986
• 摩尔折射率: 82.2724 cm^3
• 极化性: 31.48448 Å^3
• 极化表面积: 90.31 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: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.48
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 1