3-(3-methoxy-2-methylbenzoyl)-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 501119
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(c1c(c(OC)ccc1)C)N1CCC2(CC1)CCNCC2
• Canonical SMILES: COc1cccc(c1C)C(=O)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H26N2O2/c1-14-15(4-3-5-16(14)22-2)17(21)20-12-8-18(9-13-20)6-10-19-11-7-18/h3-5,19H,6-13H2,1-2H3
• InChIKey: UWDZOMQLDYKNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxy-2-methylbenzoyl)-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-(3-methoxy-2-methylbenzoyl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-(3-methoxy-2-methylbenzoyl)-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3064673
• LogD (pH = 7.4): -0.8332691
• Log P: 1.9244765
• Molar Refractivity: 88.8301 cm^3
• Polarizability: 34.085194 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.19
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2