9-[(4-chlorophenyl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 564591
• Molecular Formular: C21H32ClN3O
• Molecular Mass: 377.95128
• Monoisotopic Mass: 377.22339034
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(Cl)cc1)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)Cc2ccc(cc2)Cl)CCC1=O)C
• InChI: InChI=1S/C21H32ClN3O/c1-23(2)12-3-13-25-17-21(9-8-20(25)26)10-14-24(15-11-21)16-18-4-6-19(22)7-5-18/h4-7H,3,8-17H2,1-2H3
• InChIKey: HKDATFNOZLUYFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-chlorophenyl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(4-chlorophenyl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(4-chlorobenzyl)-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.507005
• LogD (pH = 7.4): -0.30170023
• Log P: 2.481835
• Molar Refractivity: 109.4521 cm^3
• Polarizability: 42.614033 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -4.45
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6