[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 332483
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: n12c(nnn1)ccc(C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)c2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C17H25N7O2/c1-21-4-6-22(7-5-21)8-14-9-23(10-15(14)12-25)17(26)13-2-3-16-18-19-20-24(16)11-13/h2-3,11,14-15,25H,4-10,12H2,1H3/t14-,15-/m1/s1
• InChIKey: UYGHDAIMBGHTIL-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.8637888
• LogD (pH = 7.4): -2.1092753
• Log P: -0.9977095
• Molar Refractivity: 110.9435 cm^3
• Polarizability: 36.887634 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -3.18
• LOG S: -0.42
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 4