6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}amino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 841487
• Molecular Formular: C30H34N2O3
• Molecular Mass: 470.60256
• Monoisotopic Mass: 470.25694296
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCC1C2C3(CC3)C(C=C2)C1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc2cc(CNCC3CC4C5(C3C=C4)CC5)c(=O)n(c2cc1OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C30H34N2O3/c1-19-4-6-20(7-5-19)18-32-26-15-28(35-3)27(34-2)14-21(26)12-23(29(32)33)17-31-16-22-13-24-8-9-25(22)30(24)10-11-30/h4-9,12,14-15,22,24-25,31H,10-11,13,16-18H2,1-3H3
• InChIKey: KHNSNPMRQMOJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}amino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-[({spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}amino)methyl]quinolin-2-one
• Synonyms: 6,7-dimethoxy-1-(4-methylbenzyl)-3-{[(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)amino]methyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2002336
• LogD (pH = 7.4): 2.3327446
• Log P: 4.365684
• Molar Refractivity: 140.3163 cm^3
• Polarizability: 53.752075 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.77
• LOG S: -6.6
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6