(3S,4S)-1-(furan-3-ylmethyl)-4-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}pyrrolidin-3-ol

• ChemBase ID: 520322
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1(C[C@@H]([C@H](C1)O)N(CCCc1cn(nc1)C)C)Cc1cocc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1cocc1)CCCc1cnn(c1)C
• InChI: InChI=1S/C17H26N4O2/c1-19(6-3-4-14-8-18-20(2)9-14)16-11-21(12-17(16)22)10-15-5-7-23-13-15/h5,7-9,13,16-17,22H,3-4,6,10-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: FSOGJHISLMOIED-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(furan-3-ylmethyl)-4-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(furan-3-ylmethyl)-4-{methyl[3-(1-methylpyrazol-4-yl)propyl]amino}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(3-furylmethyl)-4-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1318681
• LogD (pH = 7.4): -0.63169193
• Log P: 1.2170029
• Molar Refractivity: 101.6689 cm^3
• Polarizability: 34.795074 Å^3
• Polar Surface Area: 57.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -0.78
• Polar Surface Area: 57.67 Å^2
• Rotatable Bonds: 7