(1S,5R)-3-benzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane; (2E)-but-2-enedioic acid

• ChemBase ID: 182906
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C[C@@]2(C[C@](C1)(CNC2)C)C)Cc1ccccc1.C(=O)(/C=C/C(=O)O)O
• Canonical SMILES: C[C@]12CNC[C@@](C2)(CN(C1)Cc1ccccc1)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C16H24N2.C4H4O4/c1-15-9-16(2,11-17-10-15)13-18(12-15)8-14-6-4-3-5-7-14;5-3(6)1-2-4(7)8/h3-7,17H,8-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,16+
• InChIKey: PPUOZTGIJLQCBM-DRURGDACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane; (2E)-but-2-enedioic acid
• IUPAC Traditional name: (1S,5R)-3-benzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane; fumaric acid

Database IDs

• PubChem SID: 164238816
• PubChem CID: 16395559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9396954
• LogD (pH = 7.4): -0.7439549
• Log P: 2.5336895
• Molar Refractivity: 76.2023 cm^3
• Polarizability: 30.397923 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Fumarate
• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds