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

• ChemBase ID: 361017
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: n1(nnnc1)c1cc(C(=O)N2CC3(C(=O)N(C(C)C)CCC3)CC2)ccn1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1ccnc(c1)n1cnnn1)C
• InChI: InChI=1S/C18H23N7O2/c1-13(2)24-8-3-5-18(17(24)27)6-9-23(11-18)16(26)14-4-7-19-15(10-14)25-12-20-21-22-25/h4,7,10,12-13H,3,5-6,8-9,11H2,1-2H3
• InChIKey: PWKYOMBSPGHHFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(propan-2-yl)-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-isopropyl-2-[2-(1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-isopropyl-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): 0.41073877
• LogD (pH = 7.4): 0.4107397
• Log P: 0.4107397
• Molar Refractivity: 101.8016 cm^3
• Polarizability: 37.014217 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.01
• LOG S: -2.34
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 3