methyl (2S)-2-{[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]formamido}-2-phenylacetate

• ChemBase ID: 340422
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C1(C(=O)N[C@H](C(=O)OC)c2ccccc2)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)C1(Cc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C21H24N2O3/c1-23(2)21(13-16-11-7-8-12-17(16)14-21)20(25)22-18(19(24)26-3)15-9-5-4-6-10-15/h4-12,18H,13-14H2,1-3H3,(H,22,25)/t18-/m0/s1
• InChIKey: BHUKLEKYSYDIDZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]formamido}-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-{[2-(dimethylamino)-1,3-dihydroinden-2-yl]formamido}-2-phenylacetate
• Synonyms: methyl (2S)-({[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]carbonyl}amino)(phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.093711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73276997
• LogD (pH = 7.4): 2.4577975
• Log P: 2.98613
• Molar Refractivity: 100.3904 cm^3
• Polarizability: 39.25964 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.33
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4