benzyl (3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-decahydroisoquinoline-2-carboxylate

• ChemBase ID: 163646
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: [C@@H]1(N(C[C@H]2CCCC[C@H]2C1)C(=O)OCc1ccccc1)C(=O)NC(C)(CO)C
• Canonical SMILES: OCC(NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(=O)OCc1ccccc1)(C)C
• InChI: InChI=1S/C22H32N2O4/c1-22(2,15-25)23-20(26)19-12-17-10-6-7-11-18(17)13-24(19)21(27)28-14-16-8-4-3-5-9-16/h3-5,8-9,17-19,25H,6-7,10-15H2,1-2H3,(H,23,26)/t17-,18+,19-/m0/s1
• InChIKey: WKOZSXWYEUSEFS-OTWHNJEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-decahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: benzyl (3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-octahydro-1H-isoquinoline-2-carboxylate
• Synonyms: (3S,4aS,8aS)-Octahydro-3-[[(2-hydroxy-1,1-dimethylethyl)amino]carbonyl]-2(1H)-isoquinolinecarboxylic Acid Phenylmethyl Ester; (3S,4aS,8aS)-2-Carbobenzyloxy-decahydro-N-(2-hydroxy-1,1-dimethylethyl)-3-isoquinolinecarboxamide

Database IDs

• CAS Number: 213135-53-6
• PubChem SID: 162257781
• PubChem CID: 29975411

CALCULATED PROPERTIES

• Acid pKa: 13.817678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8023202
• LogD (pH = 7.4): 2.80232
• Log P: 2.8023202
• Molar Refractivity: 106.9556 cm^3
• Polarizability: 42.0695 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid