N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)benzamide

• ChemBase ID: 733865
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: C(=O)(N[C@@H]1[C@H](NC(C)C)CC1)c1ccc(CN2Cc3c(CC2)cccc3)cc1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1ccc(cc1)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C24H31N3O/c1-17(2)25-22-11-12-23(22)26-24(28)20-9-7-18(8-10-20)15-27-14-13-19-5-3-4-6-21(19)16-27/h3-10,17,22-23,25H,11-16H2,1-2H3,(H,26,28)/t22-,23+/m1/s1
• InChIKey: YQDYQCPMTSDIMX-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1S,2R)-2-(isopropylamino)cyclobutyl]benzamide
• Synonyms: 4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.005396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9809952
• LogD (pH = 7.4): 0.7241869
• Log P: 3.6876318
• Molar Refractivity: 115.2712 cm^3
• Polarizability: 44.553326 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -4.23
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6