9-[(4-methoxy-3-methylphenyl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 511998
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)OC)C)CC2)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C23H34N2O3/c1-18-14-19(5-6-21(18)27-2)15-24-11-9-23(10-12-24)8-7-22(26)25(17-23)16-20-4-3-13-28-20/h5-6,14,20H,3-4,7-13,15-17H2,1-2H3
• InChIKey: LKEBUEJUUJIFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-methoxy-3-methylphenyl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(4-methoxy-3-methylphenyl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(4-methoxy-3-methylbenzyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5577572
• LogD (pH = 7.4): 1.0907705
• Log P: 2.5735252
• Molar Refractivity: 111.5219 cm^3
• Polarizability: 43.47152 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -4.01
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5