(1R)-N-[(4-methoxyphenyl)methyl]-1'-oxo-2'-(oxolan-2-ylmethyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase ID: 225818
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCc1ccc(cc1)OC)CCCC2)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1c2ccccc2C(=O)N(C21CCCC2)CC1CCCO1
• InChI: InChI=1S/C27H32N2O4/c1-32-20-12-10-19(11-13-20)17-28-25(30)24-22-8-2-3-9-23(22)26(31)29(18-21-7-6-16-33-21)27(24)14-4-5-15-27/h2-3,8-13,21,24H,4-7,14-18H2,1H3,(H,28,30)
• InChIKey: DWLUAXKUGSEILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-N-[(4-methoxyphenyl)methyl]-1'-oxo-2'-(oxolan-2-ylmethyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC Traditional name: (1R)-N-[(4-methoxyphenyl)methyl]-1'-oxo-2'-(oxolan-2-ylmethyl)-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

Database IDs

• PubChem SID: 164281728
• PubChem CID: 71753587

CALCULATED PROPERTIES

• Acid pKa: 15.211244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3703682
• LogD (pH = 7.4): 3.3703735
• Log P: 3.3703737
• Molar Refractivity: 126.6775 cm^3
• Polarizability: 48.920944 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds