N-[(3R,4S)-1-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase ID: 346132
• Molecular Formular: C14H27N5O2S
• Molecular Mass: 329.46148
• Monoisotopic Mass: 329.18854613
• SMILES: c1(n(c(nn1)C)C)CN1C[C@@H]([C@H](C1)C(C)C)NS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1nnc(n1C)C
• InChI: InChI=1S/C14H27N5O2S/c1-6-22(20,21)17-13-8-19(7-12(13)10(2)3)9-14-16-15-11(4)18(14)5/h10,12-13,17H,6-9H2,1-5H3/t12-,13+/m1/s1
• InChIKey: QGIXSBPHRGJNPA-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(dimethyl-1,2,4-triazol-3-yl)methyl]-4-isopropylpyrrolidin-3-yl]ethanesulfonamide
• Synonyms: N-{(3R*,4S*)-1-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-4-isopropyl-3-pyrrolidinyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.564584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4654757
• LogD (pH = 7.4): -0.5968085
• Log P: -0.5593599
• Molar Refractivity: 88.4357 cm^3
• Polarizability: 34.348843 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -1.35
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5