(3S,4R)-1-[3-(methylsulfanyl)propyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 681118
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: [C@@H]1([C@@H](CN(C1)CCCSC)c1ccncc1)C(=O)O
• Canonical SMILES: CSCCCN1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C14H20N2O2S/c1-19-8-2-7-16-9-12(13(10-16)14(17)18)11-3-5-15-6-4-11/h3-6,12-13H,2,7-10H2,1H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: AHUANFISBDOUBI-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3419895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5034605
• LogD (pH = 7.4): -1.4685135
• Log P: -1.4680955
• 摩尔折射率: 77.862 cm^3
• 极化性: 30.370995 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.03
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6