(5s,7s)-2-[(1H-indol-3-ylsulfanyl)methyl]-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 181402
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)(CSc1c3c([nH]c1)cccc3)C)C2)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3(C)CSc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N3OS/c1-18-9-22-11-19(2,17(18)24)12-23(10-18)20(22,3)13-25-16-8-21-15-7-5-4-6-14(15)16/h4-8,21H,9-13H2,1-3H3/t18-,19+,20?
• InChIKey: USUPJOHYMNJCMY-YOFSQIOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-[(1H-indol-3-ylsulfanyl)methyl]-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1s,5R,7S)-2-[(1H-indol-3-ylsulfanyl)methyl]-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164237312
• PubChem CID: 2842453

CALCULATED PROPERTIES

• Acid pKa: 15.608247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6007164
• LogD (pH = 7.4): 3.4451897
• Log P: 3.4796443
• Molar Refractivity: 103.6678 cm^3
• Polarizability: 41.65221 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds