2-[(3-methoxyphenyl)methyl]-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 860268
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCCn1nnnc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)CCCn1cnnn1
• InChI: InChI=1S/C20H28N6O2/c1-28-18-5-2-4-17(12-18)14-25-15-20(13-19(25)27)6-10-24(11-7-20)8-3-9-26-16-21-22-23-26/h2,4-5,12,16H,3,6-11,13-15H2,1H3
• InChIKey: KCCURPDNGKRPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]-8-[3-(1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-methoxybenzyl)-8-[3-(1H-tetrazol-1-yl)propyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.8487642
• LogD (pH = 7.4): -1.3561081
• Log P: 0.4380925
• Molar Refractivity: 120.056 cm^3
• Polarizability: 40.815125 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.58
• LOG S: -3.35
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7