(3S,4R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 735393
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H25NO5/c1-24-12-19(8-5-9-19)18(23)20-10-14(15(11-20)17(21)22)13-6-3-4-7-16(13)25-2/h3-4,6-7,14-15H,5,8-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: SPPMHXCURFMKOD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-(2-methoxyphenyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2540164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41764605
• LogD (pH = 7.4): -1.3106356
• Log P: 1.6853533
• 摩尔折射率: 91.9431 cm^3
• 极化性: 35.937103 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: 1.71
• LOG S: -3.19
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6