10-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase ID: 510290
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: c1(C(=O)N2C(C(=O)N(Cc3cc(ccc3)C)CC2)C)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C25H25N3O3/c1-16-5-3-6-18(13-16)14-27-11-12-28(17(2)24(27)30)25(31)21-15-26-10-9-19-7-4-8-20(22(19)26)23(21)29/h3-8,13,15,17H,9-12,14H2,1-2H3
• InChIKey: SZYBPBCJPPBLNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC Traditional name: 10-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• Synonyms: 5-{[2-methyl-4-(3-methylbenzyl)-3-oxopiperazin-1-yl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.80693
• Log P: 2.80693
• Molar Refractivity: 120.1319 cm^3
• Polarizability: 44.881947 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.578802
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.80693

供应商提供(Chembridge)

• Log P: 2.27
• LOG S: -4.17
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0