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

• ChemBase编号: 315675
• 分子式: C21H24FNO4
• 平均质量: 373.4179632
• 单一同位素质量: 373.16893647
• SMILES: [C@@H]1([C@@H](CN(C1)CCOc1c(OCC)cccc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CCOc1ccccc1OCCN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO4/c1-2-26-19-5-3-4-6-20(19)27-12-11-23-13-17(18(14-23)21(24)25)15-7-9-16(22)10-8-15/h3-10,17-18H,2,11-14H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: GXXONKOTZIFRML-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0212684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7281266
• LogD (pH = 7.4): 0.72028756
• Log P: 0.72869164
• 摩尔折射率: 100.162 cm^3
• 极化性: 38.833126 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -7.22
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8