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

• ChemBase编号: 859924
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(onc1C)C)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCc1c(C)noc1C
• InChI: InChI=1S/C16H22N2O4/c1-9-12(10(2)22-17-9)5-6-15(19)18-7-13(11-3-4-11)14(8-18)16(20)21/h11,13-14H,3-8H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: QURRLCMVZOLUJS-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.218581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49437752
• LogD (pH = 7.4): -2.2133763
• Log P: 0.8087333
• 摩尔折射率: 80.2113 cm^3
• 极化性: 30.443361 Å^3
• 极化表面积: 83.64 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: 1.19
• LOG S: -2.45
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5