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

• ChemBase ID: 753926
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: C12(C(=O)NCCCN1C)CCN(CC(c1ccccc1)C)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)CC(c1ccccc1)C
• InChI: InChI=1S/C19H29N3O/c1-16(17-7-4-3-5-8-17)15-22-13-9-19(10-14-22)18(23)20-11-6-12-21(19)2/h3-5,7-8,16H,6,9-15H2,1-2H3,(H,20,23)
• InChIKey: IRMWVPGVEYULGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.528444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8775465
• LogD (pH = 7.4): -0.6489766
• Log P: 1.6063814
• Molar Refractivity: 95.0181 cm^3
• Polarizability: 37.008526 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.29
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3