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

• ChemBase ID: 721487
• Molecular Formular: C14H25N5O2S
• Molecular Mass: 327.4456
• Monoisotopic Mass: 327.17289607
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1nn[nH]c1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1c[nH]nn1
• InChI: InChI=1S/C14H25N5O2S/c1-2-3-6-22(20,21)17-14-10-19(8-12-7-15-18-16-12)9-13(14)11-4-5-11/h7,11,13-14,17H,2-6,8-10H2,1H3,(H,15,16,18)/t13-,14+/m1/s1
• InChIKey: OYLGBMVJYNVIMY-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.804204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32033864
• LogD (pH = 7.4): 0.5516883
• Log P: 0.60779977
• Molar Refractivity: 85.4453 cm^3
• Polarizability: 33.77994 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -1.6
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7