(3S,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 543674
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(SC)ccc1)c1ccncc1)C(=O)O
• Canonical SMILES: CSc1cccc(c1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C18H20N2O2S/c1-23-15-4-2-3-13(9-15)10-20-11-16(17(12-20)18(21)22)14-5-7-19-8-6-14/h2-9,16-17H,10-12H2,1H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: CRQNWULXCJPCQT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(methylthio)benzyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0634975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15924987
• LogD (pH = 7.4): -0.12621288
• Log P: -0.12420081
• 摩尔折射率: 93.3962 cm^3
• 极化性: 36.258915 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: 2.06
• LOG S: -4.12
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5