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

• ChemBase ID: 414238
• Molecular Formular: C14H18N2O3S
• Molecular Mass: 294.36932
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(methylsulfanyl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[3-(methylsulfanyl)propanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[3-(methylthio)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0165987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83255535
• LogD (pH = 7.4): -2.4731946
• Log P: -0.32448474
• Molar Refractivity: 77.3771 cm^3
• Polarizability: 30.08723 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -0.55
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5