(5s,7s)-2-(4-chlorophenyl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 189276
• Molecular Formular: C20H27ClN2O
• Molecular Mass: 346.89418
• Monoisotopic Mass: 346.18119117
• SMILES: [C@]12(C(=O)[C@@]3(CN(C2)C(N(C1)C3)c1ccc(cc1)Cl)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)Cl)C(C)C)C
• InChI: InChI=1S/C20H27ClN2O/c1-13(2)19-9-22-11-20(14(3)4,18(19)24)12-23(10-19)17(22)15-5-7-16(21)8-6-15/h5-8,13-14,17H,9-12H2,1-4H3/t17?,19-,20+
• InChIKey: XVTXYBSUSJSLDP-CTXDPNEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(4-chlorophenyl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (5s,7s)-2-(4-chlorophenyl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164245186
• PubChem CID: 849340

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3998632
• LogD (pH = 7.4): 4.9677653
• Log P: 4.9829617
• Molar Refractivity: 98.1146 cm^3
• Polarizability: 38.905083 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds