3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]propanoic acid

• ChemBase编号: 343763
• 分子式: C11H21NO3
• 平均质量: 215.28934
• 单一同位素质量: 215.15214354
• SMILES: C1([C@](CCN(C1)CCC(=O)O)(O)C)(C)C
• Canonical SMILES: OC(=O)CCN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C11H21NO3/c1-10(2)8-12(6-4-9(13)14)7-5-11(10,3)15/h15H,4-8H2,1-3H3,(H,13,14)/t11-/m0/s1
• InChIKey: YBLGZUZATYZGFG-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]propanoic acid
• IUPAC传统名: 3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]propanoic acid
• 别名: 3-[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8899038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2619991
• LogD (pH = 7.4): -2.2558975
• Log P: -2.2545316
• 摩尔折射率: 57.8939 cm^3
• 极化性: 22.938175 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -3.58
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3