[(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 521242
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(nn[nH]n1)c1ccc(CN2C[C@H]([C@H](C2)CO)CN2CCCC2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C18H26N6O/c25-13-17-12-24(11-16(17)10-23-7-1-2-8-23)9-14-3-5-15(6-4-14)18-19-21-22-20-18/h3-6,16-17,25H,1-2,7-13H2,(H,19,20,21,22)/t16-,17-/m1/s1
• InChIKey: GJEWIBSNSZWKMH-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-(pyrrolidin-1-ylmethyl)-1-[4-(2H-tetrazol-5-yl)benzyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.19506
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.1701264
• LogD (pH = 7.4): -1.3462452
• Log P: -0.6042053
• Molar Refractivity: 111.3747 cm^3
• Polarizability: 38.12576 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.84
• LOG S: -1.41
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 6