(3S,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 567682
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: N1(C(=O)C(Oc2c(OC)cccc2)(C)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: COc1ccccc1OC(C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)(C)C
• InChI: InChI=1S/C19H25NO5/c1-19(2,25-16-7-5-4-6-15(16)24-3)18(23)20-10-13(12-8-9-12)14(11-20)17(21)22/h4-7,12-14H,8-11H2,1-3H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: ORKXKHRMBJCGLA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.917535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60631204
• LogD (pH = 7.4): -1.0093334
• Log P: 2.1951103
• 摩尔折射率: 91.3377 cm^3
• 极化性: 35.924843 Å^3
• 极化表面积: 76.07 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: 2.05
• LOG S: -3.48
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6