2-(2H-1,3-benzodioxol-5-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine

• ChemBase ID: 122625
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: C12(C(C3(CN(C(N(C1)C3)c1cc3c(OCO3)cc1)C2)C)N)C
• Canonical SMILES: NC1C2(C)CN3CC1(C)CN(C2)C3c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H23N3O2/c1-16-6-19-8-17(2,15(16)18)9-20(7-16)14(19)11-3-4-12-13(5-11)22-10-21-12/h3-5,14-15H,6-10,18H2,1-2H3
• InChIKey: XYJWJNNALHKUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-amine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-amine
• Synonyms: (1R,2S,3S,5R,6S,7S)-2-(benzo[d][1,3]dioxol-5-yl)-5,7-dimethyl-1,3-diazaadamantan-6-amine

Database IDs

• PubChem SID: 162216978
• PubChem CID: 17571604

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5388675
• LogD (pH = 7.4): -0.8132743
• Log P: 1.5125386
• Molar Refractivity: 83.0515 cm^3
• Polarizability: 33.593384 Å^3
• Polar Surface Area: 50.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true