(3S)-N-tert-butyl-2-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 757655
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C22H28N4O/c1-15-18(10-19(12-23)25(15)5)14-26-13-17-9-7-6-8-16(17)11-20(26)21(27)24-22(2,3)4/h6-10,20H,11,13-14H2,1-5H3,(H,24,27)/t20-/m0/s1
• InChIKey: ASRBUWIENLCASK-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-tert-butyl-2-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3S)-N-tert-butyl-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: (3S)-N-(tert-butyl)-2-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.584443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7361659
• LogD (pH = 7.4): 3.0071237
• Log P: 3.1188557
• Molar Refractivity: 109.2816 cm^3
• Polarizability: 41.566235 Å^3
• Polar Surface Area: 61.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -4.15
• Polar Surface Area: 61.06 Å^2
• Rotatable Bonds: 4