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

• ChemBase ID: 228025
• Molecular Formular: C27H39N3O3
• Molecular Mass: 453.61686
• Monoisotopic Mass: 453.29914212
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)CCCC2)CCOC
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCC2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H39N3O3/c1-33-18-17-30-26(32)22-11-3-2-10-21(22)24(27(30)13-5-6-14-27)25(31)28-19-20-9-8-16-29-15-7-4-12-23(20)29/h2-3,10-11,20,23-24H,4-9,12-19H2,1H3,(H,28,31)/t20-,23+,24?/m0/s1
• InChIKey: ODHLAEZTVHTILR-NKCAITPYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283935
• PubChem CID: 71755144

CALCULATED PROPERTIES

• Acid pKa: 15.64325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5961254
• LogD (pH = 7.4): 0.72346145
• Log P: 2.7771041
• Molar Refractivity: 130.373 cm^3
• Polarizability: 50.49973 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds