1-methyl-9-(4-methylnaphthalene-1-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 409140
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1c3c(c(cc1)C)cccc3)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1ccc(c2c1cccc2)C
• InChI: InChI=1S/C21H25N3O2/c1-15-7-8-18(17-6-4-3-5-16(15)17)19(25)24-12-9-21(10-13-24)20(26)22-11-14-23(21)2/h3-8H,9-14H2,1-2H3,(H,22,26)
• InChIKey: OTIPRVQKIDFZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-(4-methylnaphthalene-1-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 1-methyl-9-(4-methylnaphthalene-1-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 1-methyl-9-(4-methyl-1-naphthoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0788765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49982026
• LogD (pH = 7.4): 1.6681637
• Log P: 1.7522814
• Molar Refractivity: 102.7466 cm^3
• Polarizability: 40.291428 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -2.8
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1