(2R,4S)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 609213
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: c1(C(=O)N2[C@@H](C(=O)O)C[C@H](CC2)O)oc2c(c1C)ccc(c2)C
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C17H19NO5/c1-9-3-4-12-10(2)15(23-14(12)7-9)16(20)18-6-5-11(19)8-13(18)17(21)22/h3-4,7,11,13,19H,5-6,8H2,1-2H3,(H,21,22)/t11-,13+/m0/s1
• InChIKey: CTIGEQBCKHREGK-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1352873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.005094185
• LogD (pH = 7.4): -1.6912215
• Log P: 1.3852048
• 摩尔折射率: 83.285 cm^3
• 极化性: 32.555637 Å^3
• 极化表面积: 90.98 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: 1.19
• LOG S: -2.53
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2