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

• ChemBase ID: 187020
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: [C@]12(C(=O)[C@@]3(CN(C2)C(N(C1)C3)c1ccc(cc1)O)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)O)C(C)C)C
• InChI: InChI=1S/C20H28N2O2/c1-13(2)19-9-21-11-20(14(3)4,18(19)24)12-22(10-19)17(21)15-5-7-16(23)8-6-15/h5-8,13-14,17,23H,9-12H2,1-4H3/t17?,19-,20+
• InChIKey: LKQCGDLDRHSPAX-CTXDPNEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242930
• PubChem CID: 808576

CALCULATED PROPERTIES

• Acid pKa: 9.469177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0011356
• LogD (pH = 7.4): 4.015985
• Log P: 4.0753517
• Molar Refractivity: 95.2907 cm^3
• Polarizability: 37.651733 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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