2-{2-[(4-chlorophenyl)methoxy]ethyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 442782
• Molecular Formular: C18H25ClN2O2
• Molecular Mass: 336.8563
• Monoisotopic Mass: 336.16045573
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCN1CC2(CCNCC2)CCC1=O
• InChI: InChI=1S/C18H25ClN2O2/c19-16-3-1-15(2-4-16)13-23-12-11-21-14-18(6-5-17(21)22)7-9-20-10-8-18/h1-4,20H,5-14H2
• InChIKey: AFUVICBXMVVBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-chlorophenyl)methoxy]ethyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-{2-[(4-chlorophenyl)methoxy]ethyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-{2-[(4-chlorobenzyl)oxy]ethyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.246796
• LogD (pH = 7.4): -0.55942535
• Log P: 1.9732071
• Molar Refractivity: 92.3164 cm^3
• Polarizability: 36.25743 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.11
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5