9-(3,5-dimethoxybenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 316523
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2cc(OC)cc(c2)OC)CCC1=O
• InChI: InChI=1S/C20H28N2O5/c1-26-16-11-15(12-17(13-16)27-2)19(25)21-7-5-20(6-8-21)4-3-18(24)22(14-20)9-10-23/h11-13,23H,3-10,14H2,1-2H3
• InChIKey: DOVVIZNINQEOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3,5-dimethoxybenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(3,5-dimethoxybenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(3,5-dimethoxybenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15033677
• LogD (pH = 7.4): 0.15033704
• Log P: 0.15033704
• Molar Refractivity: 101.3106 cm^3
• Polarizability: 38.872814 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -2.82
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5