3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(2,3-dimethylphenyl)-3-oxopropanamide

• ChemBase ID: 560525
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CC(=O)Nc2c(c(ccc2)C)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H28N2O3/c1-14-6-5-8-17(15(14)2)21-18(23)12-19(24)22-11-10-20(25)9-4-3-7-16(20)13-22/h5-6,8,16,25H,3-4,7,9-13H2,1-2H3,(H,21,23)/t16-,20-/m0/s1
• InChIKey: WPLPMSYTFISJRS-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(2,3-dimethylphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-(2,3-dimethylphenyl)-3-oxopropanamide
• Synonyms: N-(2,3-dimethylphenyl)-3-[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.120914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3517618
• LogD (pH = 7.4): 2.351761
• Log P: 2.3517618
• Molar Refractivity: 99.0648 cm^3
• Polarizability: 37.527695 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -3.99
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3