(3S)-N-tert-butyl-2-{[(pyridin-2-ylmethyl)carbamoyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 613242
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)CC(=O)NCc1ncccc1
• Canonical SMILES: O=C(CN1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C)NCc1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-22(2,3)25-21(28)19-12-16-8-4-5-9-17(16)14-26(19)15-20(27)24-13-18-10-6-7-11-23-18/h4-11,19H,12-15H2,1-3H3,(H,24,27)(H,25,28)/t19-/m0/s1
• InChIKey: ZNHIMIDZQGSBNS-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-tert-butyl-2-{[(pyridin-2-ylmethyl)carbamoyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3S)-N-tert-butyl-2-{[(pyridin-2-ylmethyl)carbamoyl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: (3S)-N-(tert-butyl)-2-{2-oxo-2-[(2-pyridinylmethyl)amino]ethyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.21984
• LogD (pH = 7.4): 1.5909082
• Log P: 1.5981531
• Molar Refractivity: 109.0017 cm^3
• Polarizability: 42.487743 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -2.13
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6