dimethyl({[(3S,4R)-4-(propan-2-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase ID: 580974
• Molecular Formular: C16H31N5O2S
• Molecular Mass: 357.51464
• Monoisotopic Mass: 357.21984626
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1n(ccn1)CCC)C(C)C)N(C)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H31N5O2S/c1-6-8-21-9-7-17-16(21)12-20-10-14(13(2)3)15(11-20)18-24(22,23)19(4)5/h7,9,13-15,18H,6,8,10-12H2,1-5H3/t14-,15+/m0/s1
• InChIKey: AWBRXCTZNLXJNO-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[(3S,4R)-4-(propan-2-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC Traditional name: {[(3S,4R)-4-isopropyl-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-{(3S*,4R*)-4-isopropyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.70192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46087325
• LogD (pH = 7.4): 0.5656359
• Log P: 0.639658
• Molar Refractivity: 96.7471 cm^3
• Polarizability: 38.645565 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -2.02
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6