(4aS)-2,2,4a,7,7-pentamethyl-1,2,3,4,4a,5,6,7-octahydro-1,8-naphthyridine hydrate

• ChemBase ID: 181340
• Molecular Formular: C13H26N2O
• Molecular Mass: 226.35834
• Monoisotopic Mass: 226.20451346
• SMILES: C12=NC(CC[C@@]2(CCC(N1)(C)C)C)(C)C.O
• Canonical SMILES: CC1(C)CC[C@@]2(C(=NC(CC2)(C)C)N1)C.O
• InChI: InChI=1S/C13H24N2.H2O/c1-11(2)6-8-13(5)9-7-12(3,4)15-10(13)14-11;/h6-9H2,1-5H3,(H,14,15);1H2
• InChIKey: WJZFEMXGIDQOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS)-2,2,4a,7,7-pentamethyl-1,2,3,4,4a,5,6,7-octahydro-1,8-naphthyridine hydrate
• IUPAC Traditional name: (4aS)-2,2,4a,7,7-pentamethyl-3,4,5,6-tetrahydro-1H-1,8-naphthyridine hydrate

Database IDs

• PubChem SID: 164237250
• PubChem CID: 44667910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35407534
• LogD (pH = 7.4): 1.531969
• Log P: 2.6767366
• Molar Refractivity: 63.8716 cm^3
• Polarizability: 25.08954 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Rare Derivatives of Natural Compounds