4-{2,8-diazaspiro[4.5]decane-3-carbonyl}-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase ID: 654078
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(C(=O)CN(C(=O)C2NCC3(C2)CCNCC3)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C20H28N4O3/c1-27-16-4-2-3-15(11-16)24-10-9-23(13-18(24)25)19(26)17-12-20(14-22-17)5-7-21-8-6-20/h2-4,11,17,21-22H,5-10,12-14H2,1H3
• InChIKey: MNBVGJGVRWJNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2,8-diazaspiro[4.5]decane-3-carbonyl}-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-{2,8-diazaspiro[4.5]decane-3-carbonyl}-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 4-(2,8-diazaspiro[4.5]dec-3-ylcarbonyl)-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.8223534
• LogD (pH = 7.4): -5.3235655
• Log P: -0.4065474
• Molar Refractivity: 101.7518 cm^3
• Polarizability: 40.06681 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.23
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3