4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 351258
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1cc(=O)n2c3c1cccc3CCC2)N(C)C
• InChI: InChI=1S/C20H27N3O2/c1-21(2)16-10-17(13-24)22(12-16)11-15-9-19(25)23-8-4-6-14-5-3-7-18(15)20(14)23/h3,5,7,9,16-17,24H,4,6,8,10-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ITFPAVYTAKMAEN-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 7-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4070985
• LogD (pH = 7.4): -0.8614456
• Log P: 1.009547
• Molar Refractivity: 100.6374 cm^3
• Polarizability: 38.619823 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.83
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4