N-[(3S,4R)-4-(propan-2-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 351132
• Molecular Formular: C14H20N6O3S
• Molecular Mass: 352.412
• Monoisotopic Mass: 352.13175953
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C14H20N6O3S/c1-9(2)11-7-19(8-12(11)16-24(3,22)23)14(21)10-4-5-20-13(6-10)15-17-18-20/h4-6,9,11-12,16H,7-8H2,1-3H3/t11-,12+/m0/s1
• InChIKey: JANDJCAAUBLTQT-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-4-isopropyl-1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.399726
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.22306514
• LogD (pH = 7.4): -0.223445
• Log P: -0.22306019
• Molar Refractivity: 100.1498 cm^3
• Polarizability: 33.825687 Å^3
• Polar Surface Area: 109.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.16
• LOG S: -2.09
• Polar Surface Area: 109.56 Å^2
• Rotatable Bonds: 3