2-(4-acetylphenoxy)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}ethan-1-one

• ChemBase ID: 648070
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H29N3O3/c1-16(24)17-4-6-18(7-5-17)26-14-19(25)23-13-12-22(3)20(15-23)8-10-21(2)11-9-20/h4-7H,8-15H2,1-3H3
• InChIKey: MSKCACJAQXAAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-acetylphenoxy)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}ethanone
• Synonyms: 1-{4-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethoxy]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.08679
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.5617352
• LogD (pH = 7.4): -1.3155434
• Log P: 0.28930932
• Molar Refractivity: 102.015 cm^3
• Polarizability: 39.641846 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.52
• LOG S: -3.12
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4