(5s,7s)-2-(1H-indol-6-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 222374
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc3[nH]ccc3cc1)C2)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C18H21N3O/c1-17-8-20-10-18(2,16(17)22)11-21(9-17)15(20)13-4-3-12-5-6-19-14(12)7-13/h3-7,15,19H,8-11H2,1-2H3/t15?,17-,18+
• InChIKey: PAGGUBLNWZJQAD-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278284
• PubChem CID: 39378028

CALCULATED PROPERTIES

• Acid pKa: 16.30235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.251183
• LogD (pH = 7.4): 2.9890292
• Log P: 3.0145035
• Molar Refractivity: 86.0971 cm^3
• Polarizability: 34.913433 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds