[(8-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinolin-3-yl)methyl](thiophen-2-ylmethyl)amine

• ChemBase ID: 695154
• Molecular Formular: C23H28N4S
• Molecular Mass: 392.56022
• Monoisotopic Mass: 392.20346792
• SMILES: c1(nc2c(cc1CNCc1sccc1)cccc2C)N1CC2N(CC1)CCC2
• Canonical SMILES: Cc1cccc2c1nc(N1CCN3C(C1)CCC3)c(c2)CNCc1cccs1
• InChI: InChI=1S/C23H28N4S/c1-17-5-2-6-18-13-19(14-24-15-21-8-4-12-28-21)23(25-22(17)18)27-11-10-26-9-3-7-20(26)16-27/h2,4-6,8,12-13,20,24H,3,7,9-11,14-16H2,1H3
• InChIKey: YODFTUXJZWHESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(8-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinolin-3-yl)methyl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [(2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-8-methylquinolin-3-yl)methyl](thiophen-2-ylmethyl)amine
• Synonyms: 1-[2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-8-methyl-3-quinolinyl]-N-(2-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9365088
• LogD (pH = 7.4): 2.321027
• Log P: 4.855211
• Molar Refractivity: 117.7744 cm^3
• Polarizability: 46.293484 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.26
• LOG S: -4.28
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 5