(2R,4S)-1-[(3E)-hex-3-enoyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 480306
• 分子式: C12H19NO4
• 平均质量: 241.28356
• 单一同位素质量: 241.13140809
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)C(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C12H19NO4/c1-2-3-4-5-11(15)13-7-6-9(14)8-10(13)12(16)17/h3-4,9-10,14H,2,5-8H2,1H3,(H,16,17)/b4-3+/t9-,10+/m0/s1
• InChIKey: SQGVDSGUQLGMHW-FCVPOFOPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[(3E)-hex-3-enoyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[(3E)-hex-3-enoyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[(3E)-hex-3-enoyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0637956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.350958
• LogD (pH = 7.4): -3.0239627
• Log P: 0.09738318
• 摩尔折射率: 63.36 cm^3
• 极化性: 24.264576 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -0.91
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4