7-propyl-2-[2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 535229
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: n1(nnnc1)c1cc(C(=O)N2CC3(C(=O)N(CCC3)CCC)CC2)ccn1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccnc(c1)n1cnnn1
• InChI: InChI=1S/C18H23N7O2/c1-2-8-23-9-3-5-18(17(23)27)6-10-24(12-18)16(26)14-4-7-19-15(11-14)25-13-20-21-22-25/h4,7,11,13H,2-3,5-6,8-10,12H2,1H3
• InChIKey: SAQVGRFJMPMFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-propyl-2-[2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-propyl-2-[2-(1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-propyl-2-[2-(1H-tetrazol-1-yl)isonicotinoyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.51668596
• LogD (pH = 7.4): 0.51668704
• Log P: 0.5166871
• Molar Refractivity: 101.9068 cm^3
• Polarizability: 37.014217 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.82
• LOG S: -2.5
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4