3-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 608017
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C19H25N3O/c1-12-6-13(2)18-15(7-12)8-16(19(23)20-18)10-22-9-14-4-5-21(3)17(14)11-22/h6-8,14,17H,4-5,9-11H2,1-3H3,(H,20,23)/t14-,17+/m0/s1
• InChIKey: SGXOEVMTALHJDD-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-6,8-dimethyl-1H-quinolin-2-one
• Synonyms: 6,8-dimethyl-3-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2634355
• LogD (pH = 7.4): 0.15326539
• Log P: 2.4201481
• Molar Refractivity: 96.4907 cm^3
• Polarizability: 36.01843 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.42
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2