1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(morpholin-4-yl)butan-1-one

• ChemBase ID: 654330
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: N1(C(=O)CCCN2CCOCC2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C24H37N3O2/c1-21-5-2-6-22(17-21)18-26-11-4-8-24(19-26)9-12-27(20-24)23(28)7-3-10-25-13-15-29-16-14-25/h2,5-6,17H,3-4,7-16,18-20H2,1H3
• InChIKey: VORCEGZNKJEZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(morpholin-4-yl)butan-1-one
• IUPAC Traditional name: 1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(morpholin-4-yl)butan-1-one
• Synonyms: 7-(3-methylbenzyl)-2-[4-(4-morpholinyl)butanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5162368
• LogD (pH = 7.4): 0.54647225
• Log P: 2.4014125
• Molar Refractivity: 118.6526 cm^3
• Polarizability: 46.170628 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -1.45
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6