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

• ChemBase编号: 570734
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cc(no1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C18H26N2O3/c21-18(22)16-11-20(10-15(16)12-6-7-12)9-14-8-17(19-23-14)13-4-2-1-3-5-13/h8,12-13,15-16H,1-7,9-11H2,(H,21,22)/t15-,16+/m0/s1
• InChIKey: UPGKUSKYJJQNHX-JKSUJKDBSA-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-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(3-cyclohexyl-5-isoxazolyl)methyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3317006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.130005
• LogD (pH = 7.4): 0.123531945
• Log P: 0.13142346
• 摩尔折射率: 87.1598 cm^3
• 极化性: 33.72329 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.86
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5