(3S,4S)-4-cyclopropyl-1-(3-methoxy-2,2-dimethylpropanoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 564273
• 分子式: C14H23NO4
• 平均质量: 269.33672
• 单一同位素质量: 269.16270822
• SMILES: N1(C(=O)C(COC)(C)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: COCC(C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)(C)C
• InChI: InChI=1S/C14H23NO4/c1-14(2,8-19-3)13(18)15-6-10(9-4-5-9)11(7-15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t10-,11+/m0/s1
• InChIKey: RTISGEYYLGMIHW-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(3-methoxy-2,2-dimethylpropanoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(3-methoxy-2,2-dimethylpropanoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(3-methoxy-2,2-dimethylpropanoyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5005536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04337387
• LogD (pH = 7.4): -1.812297
• Log P: 0.9962397
• 摩尔折射率: 69.9335 cm^3
• 极化性: 27.52776 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.93
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5