(3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 373704
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)CCOCCO)C(=O)O
• Canonical SMILES: OCCOCCN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C16H23NO4/c1-12-4-2-3-5-13(12)14-10-17(6-8-21-9-7-18)11-15(14)16(19)20/h2-5,14-15,18H,6-11H2,1H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: AKSCOAIBIIDEHQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5870442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4840322
• LogD (pH = 7.4): -1.4832934
• Log P: -1.4811443
• 摩尔折射率: 80.5586 cm^3
• 极化性: 31.297886 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -4.31
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7