7-methyl-3-(quinolin-2-ylmethyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 845938
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1nc2c(cc1)cccc2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H26N4O/c1-23-12-4-11-21-19(25)20(23)9-13-24(14-10-20)15-17-8-7-16-5-2-3-6-18(16)22-17/h2-3,5-8H,4,9-15H2,1H3,(H,21,25)
• InChIKey: BVLORPRHJZLVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-(quinolin-2-ylmethyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 7-methyl-3-(quinolin-2-ylmethyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 7-methyl-3-(quinolin-2-ylmethyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.306218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3158705
• LogD (pH = 7.4): 0.032149967
• Log P: 1.1918739
• Molar Refractivity: 99.1906 cm^3
• Polarizability: 40.035656 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -2.6
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2