[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amine

• ChemBase ID: 488084
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N12[C@@H]([C@H](CNCc3cc4c(OCCCO4)cc3)CCC1)CCCC2
• Canonical SMILES: C1COc2c(OC1)ccc(c2)CNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H30N2O2/c1-2-9-22-10-3-5-17(18(22)6-1)15-21-14-16-7-8-19-20(13-16)24-12-4-11-23-19/h7-8,13,17-18,21H,1-6,9-12,14-15H2/t17-,18+/m0/s1
• InChIKey: ZSTIFRNYYACEMV-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amine
• Synonyms: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9951787
• LogD (pH = 7.4): -0.527184
• Log P: 2.5437837
• Molar Refractivity: 97.1113 cm^3
• Polarizability: 38.33397 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -3.17
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4