2-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]pyridine-4-carboxylic acid

• ChemBase ID: 730096
• Molecular Formular: C14H21N3O4S
• Molecular Mass: 327.39924
• Monoisotopic Mass: 327.12527717
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2cc(C(=O)O)ccn2)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C14H21N3O4S/c1-9(2)11-7-17(8-12(11)16-22(3,20)21)13-6-10(14(18)19)4-5-15-13/h4-6,9,11-12,16H,7-8H2,1-3H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: VVAZDMIPVQNFIM-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(3R,4S)-3-isopropyl-4-methanesulfonamidopyrrolidin-1-yl]pyridine-4-carboxylic acid
• Synonyms: 2-{(3R*,4S*)-3-isopropyl-4-[(methylsulfonyl)amino]-1-pyrrolidinyl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8924423
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9062004
• LogD (pH = 7.4): -1.3072833
• Log P: -0.89760554
• Molar Refractivity: 83.0266 cm^3
• Polarizability: 32.30397 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -2.44
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4