9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 609828
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCC2(CC1)NCCNC2=O)OC
• InChI: InChI=1S/C18H27N3O4/c1-23-13-10-15(24-2)14(16(11-13)25-3)12-21-8-4-18(5-9-21)17(22)19-6-7-20-18/h10-11,20H,4-9,12H2,1-3H3,(H,19,22)
• InChIKey: KHOJROFNXVIVKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[(2,4,6-trimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(2,4,6-trimethoxybenzyl)-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.499685
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.575748
• LogD (pH = 7.4): -0.57628495
• Log P: 0.036725942
• Molar Refractivity: 95.021 cm^3
• Polarizability: 37.2717 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.16
• LOG S: -2.92
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 5