2-{[4-(propan-2-yloxy)phenyl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase ID: 569154
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: N1(CC2(CC1)CCNCC2)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC2(C1)CCNCC2)C
• InChI: InChI=1S/C18H28N2O/c1-15(2)21-17-5-3-16(4-6-17)13-20-12-9-18(14-20)7-10-19-11-8-18/h3-6,15,19H,7-14H2,1-2H3
• InChIKey: UJGDEHCFVTXELU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(propan-2-yloxy)phenyl]methyl}-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[(4-isopropoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane
• Synonyms: 2-(4-isopropoxybenzyl)-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0487795
• LogD (pH = 7.4): -2.2130046
• Log P: 2.5391812
• Molar Refractivity: 87.8722 cm^3
• Polarizability: 34.72522 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -2.81
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4