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

• ChemBase ID: 200977
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc3c(OCO3)cc1)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N2O3/c1-3-4-7-20-11-21-9-19(2,18(20)23)10-22(12-20)17(21)14-5-6-15-16(8-14)25-13-24-15/h5-6,8,17H,3-4,7,9-13H2,1-2H3/t17?,19-,20+
• InChIKey: HVXOIOSTLGLVLO-CTXDPNEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256887
• PubChem CID: 1806112

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5780632
• LogD (pH = 7.4): 3.8674064
• Log P: 3.872681
• Molar Refractivity: 94.5805 cm^3
• Polarizability: 37.664997 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds