2-[5-(methoxymethyl)furan-2-carbonyl]-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 404730
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: N1(C(=O)c2oc(cc2)COC)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H34N2O3/c1-19(2)21-7-5-20(6-8-21)15-26-13-4-11-25(17-26)12-14-27(18-25)24(28)23-10-9-22(30-23)16-29-3/h5-10,19H,4,11-18H2,1-3H3
• InChIKey: PSONINOZKIRIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(methoxymethyl)furan-2-carbonyl]-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(4-isopropylphenyl)methyl]-2-[5-(methoxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(4-isopropylbenzyl)-2-[5-(methoxymethyl)-2-furoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5569598
• LogD (pH = 7.4): 2.2321575
• Log P: 3.6445274
• Molar Refractivity: 120.3503 cm^3
• Polarizability: 46.082253 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.91
• LOG S: -4.76
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 4