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

• ChemBase ID: 189017
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: [C@@]12(C(=O)[C@@]3(CN(C(N(C3)C2)c2c(cc(cc2)O)O)C1)C(C)C)C(C)C
• Canonical SMILES: Oc1ccc(c(c1)O)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C(C)C)C(C)C
• InChI: InChI=1S/C20H28N2O3/c1-12(2)19-8-21-10-20(13(3)4,18(19)25)11-22(9-19)17(21)15-6-5-14(23)7-16(15)24/h5-7,12-13,17,23-24H,8-11H2,1-4H3/t17?,19-,20+
• InChIKey: NNYJMNKSDUDQOW-CTXDPNEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244927
• PubChem CID: 788329

CALCULATED PROPERTIES

• Acid pKa: 8.15579
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.281693
• LogD (pH = 7.4): 3.5237832
• Log P: 3.4480808
• Molar Refractivity: 97.2716 cm^3
• Polarizability: 38.251247 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds