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

• ChemBase ID: 645838
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCCn1cncc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)CCCn1cncc1
• InChI: InChI=1S/C22H30N4O2/c1-28-20-5-2-4-19(14-20)16-26-17-22(15-21(26)27)6-11-24(12-7-22)9-3-10-25-13-8-23-18-25/h2,4-5,8,13-14,18H,3,6-7,9-12,15-17H2,1H3
• InChIKey: SWVUIUCMTJUWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5760558
• LogD (pH = 7.4): -0.89485383
• Log P: 1.1638327
• Molar Refractivity: 110.4309 cm^3
• Polarizability: 42.54642 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -3.36
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7