(2R,4S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 332109
• 分子式: C15H17NO5
• 平均质量: 291.29918
• 单一同位素质量: 291.11067265
• SMILES: N1(C(=O)c2c3OCCc3ccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C15H17NO5/c17-10-4-6-16(12(8-10)15(19)20)14(18)11-3-1-2-9-5-7-21-13(9)11/h1-3,10,12,17H,4-8H2,(H,19,20)/t10-,12+/m0/s1
• InChIKey: GEUAMNOZQMXGPS-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4622915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8664503
• LogD (pH = 7.4): -3.224856
• Log P: 0.16145468
• 摩尔折射率: 74.2568 cm^3
• 极化性: 28.267218 Å^3
• 极化表面积: 87.07 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: -0.01
• LOG S: -1.32
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 2