2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid

• ChemBase ID: 480248
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(C(=O)O)c2ccc(NC(=O)N3CCCC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: OC(=O)C(N1CCc2c(C1)cccc2)c1ccc(cc1)NC(=O)N1CCCC1
• InChI: InChI=1S/C22H25N3O3/c26-21(27)20(25-14-11-16-5-1-2-6-18(16)15-25)17-7-9-19(10-8-17)23-22(28)24-12-3-4-13-24/h1-2,5-10,20H,3-4,11-15H2,(H,23,28)(H,26,27)
• InChIKey: SOMYUUSILWHFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
• IUPAC Traditional name: 3,4-dihydro-1H-isoquinolin-2-yl[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
• Synonyms: 3,4-dihydroisoquinolin-2(1H)-yl{4-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1879529
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39719644
• LogD (pH = 7.4): 0.38649526
• Log P: 0.39725345
• Molar Refractivity: 109.2269 cm^3
• Polarizability: 41.16283 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -6.28
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4