2-(3-chloro-5-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 550059
• Molecular Formular: C16H19ClN2O3
• Molecular Mass: 322.78666
• Monoisotopic Mass: 322.10842016
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)CC2(C(=O)NCCC2)CC1
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C16H19ClN2O3/c1-22-13-8-11(7-12(17)9-13)14(20)19-6-4-16(10-19)3-2-5-18-15(16)21/h7-9H,2-6,10H2,1H3,(H,18,21)
• InChIKey: BDXQDCGAPGFSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-5-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(3-chloro-5-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(3-chloro-5-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.140479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4458444
• LogD (pH = 7.4): 1.4458439
• Log P: 1.4458447
• Molar Refractivity: 83.914 cm^3
• Polarizability: 32.09552 Å^3
• Polar Surface Area: 58.64 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: 1.04
• LOG S: -2.44
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2