1-(4-methyl-1,4-diazepane-1-carbonyl)-6-[(3-phenoxyphenyl)methyl]-6-azaspiro[2.5]octane

• ChemBase ID: 523073
• Molecular Formular: C27H35N3O2
• Molecular Mass: 433.5857
• Monoisotopic Mass: 433.27292738
• SMILES: C1(C2(C1)CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1CC21CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C27H35N3O2/c1-28-13-6-14-30(18-17-28)26(31)25-20-27(25)11-15-29(16-12-27)21-22-7-5-10-24(19-22)32-23-8-3-2-4-9-23/h2-5,7-10,19,25H,6,11-18,20-21H2,1H3
• InChIKey: UBNUXBIWYOHUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,4-diazepane-1-carbonyl)-6-[(3-phenoxyphenyl)methyl]-6-azaspiro[2.5]octane
• IUPAC Traditional name: 1-(4-methyl-1,4-diazepane-1-carbonyl)-6-[(3-phenoxyphenyl)methyl]-6-azaspiro[2.5]octane
• Synonyms: 1-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-6-(3-phenoxybenzyl)-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0777795
• LogD (pH = 7.4): 1.4394563
• Log P: 3.1588695
• Molar Refractivity: 128.976 cm^3
• Polarizability: 50.371155 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -2.2
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5