(5S,7R)-2-(1-benzyl-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine

• ChemBase ID: 220196
• Molecular Formular: C25H30N4
• Molecular Mass: 386.5325
• Monoisotopic Mass: 386.24704698
• SMILES: c1(C2N3C[C@]4([C@H]([C@](CN2C4)(C3)C)N)C)cn(c2c1cccc2)Cc1ccccc1
• Canonical SMILES: N[C@@H]1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1cn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H30N4/c1-24-14-28-16-25(2,23(24)26)17-29(15-24)22(28)20-13-27(12-18-8-4-3-5-9-18)21-11-7-6-10-19(20)21/h3-11,13,22-23H,12,14-17,26H2,1-2H3/t22?,23-,24-,25+
• InChIKey: HWORKCLLDWFTQU-HZESKRDCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276106
• PubChem CID: 17572027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5570576
• LogD (pH = 7.4): 1.6032515
• Log P: 3.9362164
• Molar Refractivity: 117.8804 cm^3
• Polarizability: 47.81587 Å^3
• Polar Surface Area: 37.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds