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

• ChemBase编号: 831559
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1onc(c1)C)C(=O)O
• Canonical SMILES: Cc1noc(c1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H18N2O3/c1-8-4-10(18-14-8)5-15-6-11(9-2-3-9)12(7-15)13(16)17/h4,9,11-12H,2-3,5-7H2,1H3,(H,16,17)/t11-,12+/m0/s1
• InChIKey: YVUIFEQCYSAXKU-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(3-methyl-5-isoxazolyl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4972959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9843774
• LogD (pH = 7.4): -1.9874299
• Log P: -1.9821256
• 摩尔折射率: 65.9576 cm^3
• 极化性: 25.27557 Å^3
• 极化表面积: 66.57 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -3.6
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4