N-[(3R,4S)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]morpholine-4-sulfonamide

• ChemBase ID: 731874
• Molecular Formular: C14H26N6O3S
• Molecular Mass: 358.45964
• Monoisotopic Mass: 358.17870972
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1nn[nH]c1)CCC)N1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCOCC1)Cc1c[nH]nn1
• InChI: InChI=1S/C14H26N6O3S/c1-2-3-12-9-19(10-13-8-15-18-16-13)11-14(12)17-24(21,22)20-4-6-23-7-5-20/h8,12,14,17H,2-7,9-11H2,1H3,(H,15,16,18)/t12-,14-/m0/s1
• InChIKey: ULVMZIMNRXJJTQ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]morpholine-4-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]morpholine-4-sulfonamide
• Synonyms: N-[(3R*,4S*)-4-propyl-1-(1H-1,2,3-triazol-4-ylmethyl)-3-pyrrolidinyl]-4-morpholinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.806821
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2986629
• LogD (pH = 7.4): -0.52097267
• Log P: -0.47421575
• Molar Refractivity: 90.9451 cm^3
• Polarizability: 36.039097 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.69
• LOG S: -1.53
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 5