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

• ChemBase ID: 520749
• Molecular Formular: C22H31N3
• Molecular Mass: 337.50164
• Monoisotopic Mass: 337.25179801
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Cc1ccc2c(c1)c1CN(CCc1[nH]2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3/c1-16-7-8-20-18(13-16)19-15-24(12-9-21(19)23-20)14-17-5-4-11-25-10-3-2-6-22(17)25/h7-8,13,17,22-23H,2-6,9-12,14-15H2,1H3/t17-,22+/m0/s1
• InChIKey: JUHDLKCNXDQJCS-HTAPYJJXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.174923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6295793
• LogD (pH = 7.4): 1.3691559
• Log P: 3.697111
• Molar Refractivity: 106.0084 cm^3
• Polarizability: 42.1187 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.47
• LOG S: -4.47
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 2