methyl (2R)-2-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}formamido)propanoate

• ChemBase ID: 655929
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C1(C(=O)N[C@@H](C(=O)OC)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)[C@H](NC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C22H26N2O3/c1-16(20(25)27-3)23-21(26)22(13-18-11-7-8-12-19(18)14-22)24(2)15-17-9-5-4-6-10-17/h4-12,16H,13-15H2,1-3H3,(H,23,26)/t16-/m1/s1
• InChIKey: NPLHVLFEKOOIHT-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}formamido)propanoate
• IUPAC Traditional name: methyl (2R)-2-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}formamido)propanoate
• Synonyms: methyl N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}carbonyl)-D-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.457489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7349152
• LogD (pH = 7.4): 2.5087225
• Log P: 3.342938
• Molar Refractivity: 105.139 cm^3
• Polarizability: 41.104397 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -3.93
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6