3-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 495837
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C22H24N4O2/c1-13-8-9-17-18(11-13)24-20(23-17)19-7-4-10-26(19)22(28)15-12-14-5-2-3-6-16(14)25-21(15)27/h8-9,11-12,19H,2-7,10H2,1H3,(H,23,24)(H,25,27)
• InChIKey: BYUUOJJKDPTBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.873723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2461624
• LogD (pH = 7.4): 2.4057455
• Log P: 2.4083865
• Molar Refractivity: 108.3367 cm^3
• Polarizability: 41.9347 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.91
• LOG S: -3.58
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2