(5s,7s)-2-(3-nitrophenyl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 188609
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)c1cc([N+](=O)[O-])ccc1)C2)C(C)C)O)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2O)(CN(C1)C3c1cccc(c1)[N+](=O)[O-])C(C)C)C
• InChI: InChI=1S/C20H29N3O3/c1-13(2)19-9-21-11-20(14(3)4,18(19)24)12-22(10-19)17(21)15-6-5-7-16(8-15)23(25)26/h5-8,13-14,17-18,24H,9-12H2,1-4H3/t17?,18?,19-,20+
• InChIKey: BKSDRBUNFHRCPU-KHSMEXAKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244519
• PubChem CID: 1317203

CALCULATED PROPERTIES

• Acid pKa: 14.137602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.985225
• LogD (pH = 7.4): 3.3907142
• Log P: 3.3993466
• Molar Refractivity: 101.251 cm^3
• Polarizability: 39.44709 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds