(3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 316060
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H27NO5/c1-4-5-14-11-20(12-15(14)19(22)23)18(21)9-7-13-6-8-16(24-2)17(10-13)25-3/h6,8,10,14-15H,4-5,7,9,11-12H2,1-3H3,(H,22,23)/t14-,15-/m1/s1
• InChIKey: UYBCDAQIUMOYDS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Log P: 2.4191895
• 摩尔折射率: 93.8091 cm^3
• 极化性: 36.64147 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 4.294164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.18918
• LogD (pH = 7.4): -0.5480467

Provided by Chembridge

• Log P: 2.84
• LOG S: -4.17
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1