(1S)-2'-(2-methoxyethyl)-1'-oxo-N-(1-phenylethyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase ID: 224447
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCC2)C(=O)NC(c1ccccc1)C
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCC2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C25H30N2O3/c1-18(19-10-4-3-5-11-19)26-23(28)22-20-12-6-7-13-21(20)24(29)27(16-17-30-2)25(22)14-8-9-15-25/h3-7,10-13,18,22H,8-9,14-17H2,1-2H3,(H,26,28)
• InChIKey: GOYNHGUFRMNWIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2'-(2-methoxyethyl)-1'-oxo-N-(1-phenylethyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC Traditional name: (1S)-2'-(2-methoxyethyl)-1'-oxo-N-(1-phenylethyl)-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

Database IDs

• PubChem SID: 164280357
• PubChem CID: 51052387

CALCULATED PROPERTIES

• Acid pKa: 15.281222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4790525
• LogD (pH = 7.4): 3.4790554
• Log P: 3.4790554
• Molar Refractivity: 117.4219 cm^3
• Polarizability: 45.288357 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds