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

• ChemBase编号: 414238
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCSC)c1cnccc1)C(=O)O
• Canonical SMILES: CSCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C14H18N2O3S/c1-20-6-4-13(17)16-8-11(12(9-16)14(18)19)10-3-2-5-15-7-10/h2-3,5,7,11-12H,4,6,8-9H2,1H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: ROUWQRJTJCRVMF-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0165987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83255535
• LogD (pH = 7.4): -2.4731946
• Log P: -0.32448474
• 摩尔折射率: 77.3771 cm^3
• 极化性: 30.08723 Å^3
• 极化表面积: 70.5 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: 0.59
• LOG S: -0.55
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5