N-[(5-chloro-2-propoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 710237
• Molecular Formular: C18H25ClN2O2
• Molecular Mass: 336.8563
• Monoisotopic Mass: 336.16045573
• SMILES: C12(C(C1)C(=O)NCc1c(ccc(c1)Cl)OCCC)CCNCC2
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)C1CC21CCNCC2)Cl
• InChI: InChI=1S/C18H25ClN2O2/c1-2-9-23-16-4-3-14(19)10-13(16)12-21-17(22)15-11-18(15)5-7-20-8-6-18/h3-4,10,15,20H,2,5-9,11-12H2,1H3,(H,21,22)
• InChIKey: WMNOWXBKAFJJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-propoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[(5-chloro-2-propoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(5-chloro-2-propoxybenzyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.82584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74961567
• LogD (pH = 7.4): -0.063700445
• Log P: 2.4704828
• Molar Refractivity: 92.1689 cm^3
• Polarizability: 36.238094 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.74
• LOG S: -4.0
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6