9-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 608989
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1cc(c(c(c1)OC)O)OC)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)N(C)CCNC3=O)cc(c1O)OC
• InChI: InChI=1S/C18H27N3O4/c1-20-9-6-19-17(23)18(20)4-7-21(8-5-18)12-13-10-14(24-2)16(22)15(11-13)25-3/h10-11,22H,4-9,12H2,1-3H3,(H,19,23)
• InChIKey: PLTSQFUTFMJVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(4-hydroxy-3,5-dimethoxybenzyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.394032
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6924045
• LogD (pH = 7.4): -0.60750496
• Log P: 0.019404717
• Molar Refractivity: 95.8334 cm^3
• Polarizability: 37.203785 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.61
• LOG S: -2.54
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 4