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

• ChemBase ID: 193892
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccc(cc1)C(C)C)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H30N2O/c1-5-10-21-13-22-11-20(4,19(21)24)12-23(14-21)18(22)17-8-6-16(7-9-17)15(2)3/h6-9,15,18H,5,10-14H2,1-4H3/t18?,20-,21+
• InChIKey: VYZYXEDISNJKMN-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5-methyl-2-[4-(propan-2-yl)phenyl]-7-propyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1R,5R,7S)-2-(4-isopropylphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164249802
• PubChem CID: 752755

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1509547
• LogD (pH = 7.4): 5.013591
• Log P: 5.049888
• Molar Refractivity: 98.4034 cm^3
• Polarizability: 38.83345 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds