6-methoxy-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 540223
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1[C@H](CN2CCCC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C20H27N3O2/c1-25-18-6-7-19-15(12-18)11-16(20(24)21-19)13-23-10-4-5-17(23)14-22-8-2-3-9-22/h6-7,11-12,17H,2-5,8-10,13-14H2,1H3,(H,21,24)/t17-/m0/s1
• InChIKey: QVCBRNZSRBLPAD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6-methoxy-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7671025
• LogD (pH = 7.4): -0.4504863
• Log P: 2.1530035
• Molar Refractivity: 102.3723 cm^3
• Polarizability: 38.68072 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -3.96
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 5