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

• ChemBase ID: 227984
• Molecular Formular: C29H41N3O3
• Molecular Mass: 479.65414
• Monoisotopic Mass: 479.31479219
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)CCCC2)CC1OCCC1
• Canonical SMILES: O=C(C1c2ccccc2C(=O)N(C21CCCC2)CC1CCCO1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H41N3O3/c33-27(30-19-21-9-7-17-31-16-6-3-13-25(21)31)26-23-11-1-2-12-24(23)28(34)32(20-22-10-8-18-35-22)29(26)14-4-5-15-29/h1-2,11-12,21-22,25-26H,3-10,13-20H2,(H,30,33)/t21-,22?,25+,26?/m0/s1
• InChIKey: IFCCIXNUNRNEOZ-DTBOBFTMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283894
• PubChem CID: 71755103

CALCULATED PROPERTIES

• Acid pKa: 15.635661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13056351
• LogD (pH = 7.4): 1.189026
• Log P: 3.2426686
• Molar Refractivity: 137.5842 cm^3
• Polarizability: 53.45424 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds