3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]propanoic acid

• ChemBase编号: 560509
• 分子式: C13H23NO3
• 平均质量: 241.32662
• 单一同位素质量: 241.1677936
• SMILES: [C@]1([C@@H](CN(CC1)CCC(=O)O)C)(C1CCC1)O
• Canonical SMILES: OC(=O)CCN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C13H23NO3/c1-10-9-14(7-5-12(15)16)8-6-13(10,17)11-3-2-4-11/h10-11,17H,2-9H2,1H3,(H,15,16)/t10-,13+/m1/s1
• InChIKey: IDVJZMSKSTUGLP-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]propanoic acid
• 别名: 3-[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methyl-1-piperidinyl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7216258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8840433
• LogD (pH = 7.4): -1.8805931
• Log P: -1.87923
• 摩尔折射率: 65.3454 cm^3
• 极化性: 25.888922 Å^3
• 极化表面积: 60.77 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: 1.25
• LOG S: -4.1
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4