7-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 593520
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H18N2O5/c1-15(21)4-5-17(7-12(15)18)14(20)9-2-3-10-11(6-9)22-8-13(19)16-10/h2-3,6,12,18,21H,4-5,7-8H2,1H3,(H,16,19)/t12-,15-/m0/s1
• InChIKey: UPJCIWUTDKNVAJ-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 7-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 7-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.359506
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0390527
• LogD (pH = 7.4): -1.0390974
• Log P: -1.039052
• 摩尔折射率: 79.1565 cm^3
• 极化性: 29.659542 Å^3
• 极化表面积: 99.1 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: 3
• Log P: -0.83
• LOG S: -2.04
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 1