(1S,8S)-1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine

• ChemBase ID: 185431
• Molecular Formular: C16H23N3
• Molecular Mass: 257.37392
• Monoisotopic Mass: 257.18919775
• SMILES: [C@]12(C([C@@H]3CN(C2)CCN(C1)C3)N)Cc1ccccc1
• Canonical SMILES: NC1[C@@H]2CN3C[C@]1(CN(C2)CC3)Cc1ccccc1
• InChI: InChI=1S/C16H23N3/c17-15-14-9-18-6-7-19(10-14)12-16(15,11-18)8-13-4-2-1-3-5-13/h1-5,14-15H,6-12,17H2/t14-,15?,16+
• InChIKey: IKQFRJIKVNYDKF-SKBLSWPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,8S)-1-benzyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-amine
• IUPAC Traditional name: (1S,3S,8S)-1-benzyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-amine

Database IDs

• PubChem SID: 164241341
• PubChem CID: 2871653

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2380977
• LogD (pH = 7.4): -1.9356927
• Log P: 1.0301466
• Molar Refractivity: 78.0807 cm^3
• Polarizability: 31.098312 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds