3-{3-[cyclohexyl(methyl)amino]propyl}-8-{spiro[2.3]hexane-1-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 641130
• Molecular Formular: C24H39N3O3
• Molecular Mass: 417.58476
• Monoisotopic Mass: 417.29914212
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC2(OC(=O)N(C2)CCCN(C2CCCCC2)C)CC1
• Canonical SMILES: CN(C1CCCCC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)C1CC21CCC2
• InChI: InChI=1S/C24H39N3O3/c1-25(19-7-3-2-4-8-19)13-6-14-27-18-24(30-22(27)29)11-15-26(16-12-24)21(28)20-17-23(20)9-5-10-23/h19-20H,2-18H2,1H3
• InChIKey: ACDMSQKUKIVAQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-{spiro[2.3]hexane-1-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-{spiro[2.3]hexane-1-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-(spiro[2.3]hex-1-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2104626
• LogD (pH = 7.4): -0.5072381
• Log P: 2.2678792
• Molar Refractivity: 116.6462 cm^3
• Polarizability: 45.930912 Å^3
• Polar Surface Area: 53.09 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: 3.71
• LOG S: -5.41
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6