1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-(2-hydroxyphenyl)propan-1-one

• ChemBase ID: 503391
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)CCc2c(O)cccc2)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)CCc1ccccc1O)C
• InChI: InChI=1S/C19H29N3O2/c1-20-13-14-21(2)19(15-20)9-11-22(12-10-19)18(24)8-7-16-5-3-4-6-17(16)23/h3-6,23H,7-15H2,1-2H3
• InChIKey: PCKXTXPPBJGEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-(2-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-(2-hydroxyphenyl)propan-1-one
• Synonyms: 2-[3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-3-oxopropyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.517961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.003802
• LogD (pH = 7.4): -0.40212232
• Log P: 0.74725735
• Molar Refractivity: 96.9539 cm^3
• Polarizability: 37.6763 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.1
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3