(3S,4R)-1-(morpholine-4-sulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 771491
• Molecular Formular: C14H19N3O5S
• Molecular Mass: 341.38276
• Monoisotopic Mass: 341.10454172
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C14H19N3O5S/c18-14(19)13-10-17(9-12(13)11-2-1-3-15-8-11)23(20,21)16-4-6-22-7-5-16/h1-3,8,12-13H,4-7,9-10H2,(H,18,19)/t12-,13+/m0/s1
• InChIKey: YDEYBKOWDKMDRC-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(morpholine-4-sulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(morpholine-4-sulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(4-morpholinylsulfonyl)-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6526775
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.8580542
• LogD (pH = 7.4): -4.417999
• Log P: -2.2370634
• Molar Refractivity: 81.5395 cm^3
• Polarizability: 32.72425 Å^3
• Polar Surface Area: 100.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.22
• LOG S: 0.47
• Polar Surface Area: 100.04 Å^2
• Rotatable Bonds: 2