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

• ChemBase ID: 186261
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)c1cc3c(OCO3)cc1)C2)C)O)C
• Canonical SMILES: OC1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N2O3/c1-16-6-18-8-17(2,15(16)20)9-19(7-16)14(18)11-3-4-12-13(5-11)22-10-21-12/h3-5,14-15,20H,6-10H2,1-2H3/t14?,15?,16-,17+
• InChIKey: UMVCUAYNIMRRFI-UCUFBTAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(2H-1,3-benzodioxol-5-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1r,5R,7S)-2-(2H-1,3-benzodioxol-5-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164242171
• PubChem CID: 686212

CALCULATED PROPERTIES

• Acid pKa: 14.169678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.422952
• LogD (pH = 7.4): 1.6163038
• Log P: 1.6194203
• Molar Refractivity: 81.394 cm^3
• Polarizability: 32.690605 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds