2-methoxyethyl (3S)-3-(tert-butylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 860277
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)19-16(21)15-11-13-7-5-6-8-14(13)12-20(15)17(22)24-10-9-23-4/h5-8,15H,9-12H2,1-4H3,(H,19,21)/t15-/m0/s1
• InChIKey: OJMPZOZPSNPCCA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl (3S)-3-(tert-butylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: 2-methoxyethyl (3S)-3-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: 2-methoxyethyl (3S)-3-[(tert-butylamino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.254991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9143738
• LogD (pH = 7.4): 1.9143738
• Log P: 1.9143738
• Molar Refractivity: 91.203 cm^3
• Polarizability: 35.512135 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.92
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6