2-methyl-4-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]quinoline

• ChemBase ID: 400296
• Molecular Formular: C29H32N4O2
• Molecular Mass: 468.58998
• Monoisotopic Mass: 468.25252628
• SMILES: C1(C2(C1)CCN(C(=O)c1c3c(nc(c1)C)cccc3)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H32N4O2/c1-21-19-24(23-9-5-6-10-26(23)30-21)27(34)32-13-11-29(12-14-32)20-25(29)28(35)33-17-15-31(16-18-33)22-7-3-2-4-8-22/h2-10,19,25H,11-18,20H2,1H3
• InChIKey: MNTNWHKZCBWZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]quinoline
• IUPAC Traditional name: 2-methyl-4-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]quinoline
• Synonyms: 2-methyl-4-({1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]oct-6-yl}carbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1278
• LogD (pH = 7.4): 3.1352677
• Log P: 3.1353633
• Molar Refractivity: 137.2102 cm^3
• Polarizability: 53.411903 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.7
• LOG S: -5.78
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3