1-(piperidin-1-yl)-4-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butane-1,4-dione

• ChemBase ID: 194153
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=O)CCC(=O)N1CCCCC1)(C)C
• Canonical SMILES: O=C(N1CCCCC1)CCC(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-12-17-14(11-13-18(17)19(13,2)3)22(20-12)16(24)8-7-15(23)21-9-5-4-6-10-21/h13,18H,4-11H2,1-3H3/t13-,18-/m1/s1
• InChIKey: RMZYOQILAOZFRZ-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-1-yl)-4-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]butane-1,4-dione
• IUPAC Traditional name: 1-(piperidin-1-yl)-4-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]butane-1,4-dione

Database IDs

• PubChem SID: 164250063
• PubChem CID: 906717

CALCULATED PROPERTIES

• Acid pKa: 17.526846
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.068834
• LogD (pH = 7.4): 1.0688365
• Log P: 1.0688366
• Molar Refractivity: 92.8885 cm^3
• Polarizability: 35.45254 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds