3-[(3-hydroxyphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 393761
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C17H25N3O2/c1-19-9-3-8-18-16(22)17(19)6-10-20(11-7-17)13-14-4-2-5-15(21)12-14/h2,4-5,12,21H,3,6-11,13H2,1H3,(H,18,22)
• InChIKey: VUUROTGHXXABEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxyphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-[(3-hydroxyphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-(3-hydroxybenzyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.507422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2059162
• LogD (pH = 7.4): -0.7023748
• Log P: 0.32692227
• Molar Refractivity: 87.7724 cm^3
• Polarizability: 33.989273 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -1.25
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2