3-[(3-chloro-4-ethoxyphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 520768
• Molecular Formular: C20H29ClN2O2
• Molecular Mass: 364.90946
• Monoisotopic Mass: 364.19175586
• SMILES: N1(C(=O)CCC2(CC1)CCN(Cc1cc(c(cc1)OCC)Cl)CC2)C
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C20H29ClN2O2/c1-3-25-18-5-4-16(14-17(18)21)15-23-12-9-20(10-13-23)7-6-19(24)22(2)11-8-20/h4-5,14H,3,6-13,15H2,1-2H3
• InChIKey: YUHRELAGOWFQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chloro-4-ethoxyphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-[(3-chloro-4-ethoxyphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-(3-chloro-4-ethoxybenzyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.01761764
• LogD (pH = 7.4): 1.7692677
• Log P: 2.8910284
• Molar Refractivity: 102.5344 cm^3
• Polarizability: 39.943813 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -4.57
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4