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

• ChemBase编号: 749342
• 分子式: C12H21NO3
• 平均质量: 227.30004
• 单一同位素质量: 227.15214354
• SMILES: [C@]1([C@@H](CN(C1)CCC(=O)O)C)(C1CCC1)O
• Canonical SMILES: OC(=O)CCN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C12H21NO3/c1-9-7-13(6-5-11(14)15)8-12(9,16)10-3-2-4-10/h9-10,16H,2-8H2,1H3,(H,14,15)/t9-,12+/m1/s1
• InChIKey: QYLVSIZCTWJNSR-SKDRFNHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7982738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9460908
• LogD (pH = 7.4): -1.93963
• Log P: -1.9394404
• 摩尔折射率: 60.48 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: 1.08
• LOG S: -3.85
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4