[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine

• ChemBase ID: 362266
• Molecular Formular: C24H28ClN3S
• Molecular Mass: 426.01722
• Monoisotopic Mass: 425.16924659
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)Cl)CNC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNC[C@@H]1CCCN2[C@@H]1CCCC2)c1cscc1
• InChI: InChI=1S/C24H28ClN3S/c25-21-7-6-17-12-20(24(27-22(17)13-21)19-8-11-29-16-19)15-26-14-18-4-3-10-28-9-2-1-5-23(18)28/h6-8,11-13,16,18,23,26H,1-5,9-10,14-15H2/t18-,23+/m0/s1
• InChIKey: WAALMNOAZBPIHG-FDDCHVKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• Synonyms: 1-[7-chloro-2-(3-thienyl)-3-quinolinyl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.038910817
• LogD (pH = 7.4): 2.2167249
• Log P: 5.5459085
• Molar Refractivity: 121.8846 cm^3
• Polarizability: 50.32563 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.06
• LOG S: -4.89
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5