(5s,7s)-2-(2H-1,3-benzodioxol-5-yl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 194197
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc3c(OCO3)cc1)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H24N2O3/c1-3-6-19-10-20-8-18(2,17(19)22)9-21(11-19)16(20)13-4-5-14-15(7-13)24-12-23-14/h4-5,7,16H,3,6,8-12H2,1-2H3/t16?,18-,19+
• InChIKey: ZAYJGHLXXRLXJI-JLYLLQBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250107
• PubChem CID: 752749

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1040013
• LogD (pH = 7.4): 3.4220903
• Log P: 3.4281123
• Molar Refractivity: 89.9795 cm^3
• Polarizability: 35.824543 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds