(3S)-N3-tert-butyl-N2-cyclopentyl-1,2,3,4-tetrahydroisoquinoline-2,3-dicarboxamide

• ChemBase ID: 470358
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)NC2CCCC2)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)NC1CCCC1)NC(C)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-20(2,3)22-18(24)17-12-14-8-4-5-9-15(14)13-23(17)19(25)21-16-10-6-7-11-16/h4-5,8-9,16-17H,6-7,10-13H2,1-3H3,(H,21,25)(H,22,24)/t17-/m0/s1
• InChIKey: JLHRBAXVPKDQLG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N3-tert-butyl-N2-cyclopentyl-1,2,3,4-tetrahydroisoquinoline-2,3-dicarboxamide
• IUPAC Traditional name: (3S)-N3-tert-butyl-N2-cyclopentyl-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
• Synonyms: (3S)-N~3~-(tert-butyl)-N~2~-cyclopentyl-3,4-dihydro-2,3(1H)-isoquinolinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0970745
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5868905
• LogD (pH = 7.4): 2.5868905
• Log P: 2.5868905
• Molar Refractivity: 98.5225 cm^3
• Polarizability: 38.198906 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.96
• LOG S: -4.23
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3