N-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethyl)-3-methylpyridin-2-amine

• ChemBase ID: 519420
• Molecular Formular: C18H30N4
• Molecular Mass: 302.4576
• Monoisotopic Mass: 302.24704698
• SMILES: N12[C@@H]([C@H](CNCCNc3ncccc3C)CCC1)CCCC2
• Canonical SMILES: Cc1cccnc1NCCNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H30N4/c1-15-6-4-9-20-18(15)21-11-10-19-14-16-7-5-13-22-12-3-2-8-17(16)22/h4,6,9,16-17,19H,2-3,5,7-8,10-14H2,1H3,(H,20,21)/t16-,17+/m0/s1
• InChIKey: IPTPTUWZTLGLHT-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethyl)-3-methylpyridin-2-amine
• IUPAC Traditional name: N-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethyl)-3-methylpyridin-2-amine
• Synonyms: N-(3-methylpyridin-2-yl)-N'-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3622513
• LogD (pH = 7.4): -0.6996501
• Log P: 2.4109237
• Molar Refractivity: 94.1565 cm^3
• Polarizability: 36.04972 Å^3
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -2.66
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 6