(5s,7s)-2-(2-hydroxy-3-methoxyphenyl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 211898
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: [C@]12(C(=O)[C@]3(CN(C(N(C2)C3)c2c(c(OC)ccc2)O)C1)CCC)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cccc(c1O)OC)CCC
• InChI: InChI=1S/C21H30N2O3/c1-4-9-20-11-22-13-21(10-5-2,19(20)25)14-23(12-20)18(22)15-7-6-8-16(26-3)17(15)24/h6-8,18,24H,4-5,9-14H2,1-3H3/t18?,20-,21+
• InChIKey: MOMYGUYHELXDJG-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(2-hydroxy-3-methoxyphenyl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5S,7R)-2-(2-hydroxy-3-methoxyphenyl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164267808
• PubChem CID: 4839347

CALCULATED PROPERTIES

• Acid pKa: 8.53963
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0365465
• LogD (pH = 7.4): 4.1216426
• Log P: 4.2327795
• Molar Refractivity: 101.8587 cm^3
• Polarizability: 40.16612 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds