(3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 499161
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ncc(cc1)CC)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2/c1-2-13-3-8-16(21-9-13)10-22-11-17(18(12-22)19(23)24)14-4-6-15(20)7-5-14/h3-9,17-18H,2,10-12H2,1H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: MYMUOXKWTOAURF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.200024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43440723
• LogD (pH = 7.4): 0.40617707
• Log P: 0.43479362
• 摩尔折射率: 89.9737 cm^3
• 极化性: 34.64294 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.59
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5