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

• ChemBase ID: 202053
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc(ccc1)C)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cccc(c1)C)C
• InChI: InChI=1S/C20H28N2O/c1-4-5-9-20-13-21-11-19(3,18(20)23)12-22(14-20)17(21)16-8-6-7-15(2)10-16/h6-8,10,17H,4-5,9,11-14H2,1-3H3/t17?,19-,20+
• InChIKey: CQZWKSGLHNUDFT-CTXDPNEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257963
• PubChem CID: 1762957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8325093
• LogD (pH = 7.4): 4.7235956
• Log P: 4.762869
• Molar Refractivity: 93.8548 cm^3
• Polarizability: 36.98969 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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