(3S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 793385
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1cc(no1)C1CCCCC1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C18H28N2O3/c1-2-6-14-10-20(12-16(14)18(21)22)11-15-9-17(19-23-15)13-7-4-3-5-8-13/h9,13-14,16H,2-8,10-12H2,1H3,(H,21,22)/t14-,16-/m1/s1
• InChIKey: WGFAZVPKFVRHLA-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(3-cyclohexylisoxazol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4471178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7516185
• LogD (pH = 7.4): 0.74428636
• Log P: 0.7534968
• 摩尔折射率: 89.0144 cm^3
• 极化性: 34.444244 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -6.46
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6