(1S,9aR)-1-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-octahydro-1H-quinolizine

• ChemBase ID: 594282
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O/c1-26-17-7-8-20-18(13-17)19-15-24(12-9-21(19)23-20)14-16-5-4-11-25-10-3-2-6-22(16)25/h7-8,13,16,22-23H,2-6,9-12,14-15H2,1H3/t16-,22+/m0/s1
• InChIKey: OZHZZSHKBFEUDB-KSFYIVLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-octahydro-1H-quinolizine
• IUPAC Traditional name: (1S,9aR)-1-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-octahydro-1H-quinolizine
• Synonyms: 8-methoxy-2-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.239536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.07149
• LogD (pH = 7.4): 0.85811967
• Log P: 3.0260184
• Molar Refractivity: 107.4304 cm^3
• Polarizability: 42.82812 Å^3
• Polar Surface Area: 31.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.92
• LOG S: -4.12
• Polar Surface Area: 31.5 Å^2
• Rotatable Bonds: 3