(1R,9aR)-1-({[(5-methoxy-1H-indol-2-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 601579
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29N3O2/c1-25-17-6-7-18-15(12-17)11-16(22-18)13-21-14-20(24)8-4-10-23-9-3-2-5-19(20)23/h6-7,11-12,19,21-22,24H,2-5,8-10,13-14H2,1H3/t19-,20-/m1/s1
• InChIKey: FYWCBHMGPKMYKJ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-({[(5-methoxy-1H-indol-2-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-({[(5-methoxy-1H-indol-2-yl)methyl]amino}methyl)-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-({[(5-methoxy-1H-indol-2-yl)methyl]amino}methyl)octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.836149
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1548352
• LogD (pH = 7.4): -0.64298975
• Log P: 2.0206954
• Molar Refractivity: 99.9576 cm^3
• Polarizability: 40.541492 Å^3
• Polar Surface Area: 60.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.64
• LOG S: -2.95
• Polar Surface Area: 60.52 Å^2
• Rotatable Bonds: 5