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

• ChemBase ID: 194157
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(C2N3C[C@]4(C(=O)[C@](CN2C4)(C3)CCC)C)c[nH]c2c1cccc2
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H25N3O/c1-3-8-20-12-22-10-19(2,18(20)24)11-23(13-20)17(22)15-9-21-16-7-5-4-6-14(15)16/h4-7,9,17,21H,3,8,10-13H2,1-2H3/t17?,19-,20+
• InChIKey: KJTWNVCTQQGZSI-CTXDPNEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250067
• PubChem CID: 899505

CALCULATED PROPERTIES

• Acid pKa: 15.722752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6647477
• LogD (pH = 7.4): 3.8224645
• Log P: 3.9036407
• Molar Refractivity: 95.2991 cm^3
• Polarizability: 38.60767 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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