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

• ChemBase编号: 479208
• 分子式: C12H21NO3
• 平均质量: 227.30004
• 单一同位素质量: 227.15214354
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)CCC(=O)O)C)O
• Canonical SMILES: OC(=O)CCN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C12H21NO3/c1-9-8-13(6-4-11(14)15)7-5-12(9,16)10-2-3-10/h9-10,16H,2-8H2,1H3,(H,14,15)/t9-,12+/m1/s1
• InChIKey: PSUKBQYXXLMGOQ-SKDRFNHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8028526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.329809
• LogD (pH = 7.4): -2.3247285
• Log P: -2.3236537
• 摩尔折射率: 60.7444 cm^3
• 极化性: 24.053944 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: 0.69
• LOG S: -3.52
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4