N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2'-(2-methylpropyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase ID: 227457
• Molecular Formular: C28H41N3O2
• Molecular Mass: 451.64404
• Monoisotopic Mass: 451.31987757
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)CCCC2)CC(C)C
• Canonical SMILES: CC(CN1C(=O)c2ccccc2C(C21CCCC2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C28H41N3O2/c1-20(2)19-31-27(33)23-12-4-3-11-22(23)25(28(31)14-6-7-15-28)26(32)29-18-21-10-9-17-30-16-8-5-13-24(21)30/h3-4,11-12,20-21,24-25H,5-10,13-19H2,1-2H3,(H,29,32)/t21-,24+,25?/m0/s1
• InChIKey: RKHXIEMOEUVJMB-NFJZVGLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2'-(2-methylpropyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2'-(2-methylpropyl)-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

Database IDs

• PubChem SID: 164283367
• PubChem CID: 71754587

CALCULATED PROPERTIES

• Acid pKa: 15.753011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69514275
• LogD (pH = 7.4): 2.01474
• Log P: 4.0683827
• Molar Refractivity: 133.0737 cm^3
• Polarizability: 51.651634 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds