3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{1-oxaspiro[4.5]decan-3-yl}propanamide

• ChemBase ID: 708619
• Molecular Formular: C18H30N6O3
• Molecular Mass: 378.4692
• Monoisotopic Mass: 378.23793885
• SMILES: c1(n(nnn1)CCC(=O)NC1CC2(OC1)CCCCC2)CN1CCOCC1
• Canonical SMILES: O=C(NC1COC2(C1)CCCCC2)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H30N6O3/c25-17(19-15-12-18(27-14-15)5-2-1-3-6-18)4-7-24-16(20-21-22-24)13-23-8-10-26-11-9-23/h15H,1-14H2,(H,19,25)
• InChIKey: KWKHXTHNURIXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{1-oxaspiro[4.5]decan-3-yl}propanamide
• IUPAC Traditional name: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{1-oxaspiro[4.5]decan-3-yl}propanamide
• Synonyms: 3-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-1-oxaspiro[4.5]dec-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.287135
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.14687322
• LogD (pH = 7.4): -0.09592029
• Log P: -0.09523043
• Molar Refractivity: 112.4956 cm^3
• Polarizability: 38.70362 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.04
• LOG S: -3.23
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6