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

• ChemBase ID: 446158
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-25-14-6-13-24-22(27)23(25)11-15-26(16-12-23)18-19-7-5-10-21(17-19)28-20-8-3-2-4-9-20/h2-5,7-10,17H,6,11-16,18H2,1H3,(H,24,27)
• InChIKey: ZKQQSIACBYXJKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.125788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5355917
• LogD (pH = 7.4): 1.0143785
• Log P: 2.4530346
• Molar Refractivity: 112.0323 cm^3
• Polarizability: 43.72689 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -4.72
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4