(2S)-1-{2-[benzyl(methyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 619184
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: C1(C(=O)N2[C@H](C(=O)N)CCC2)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H27N3O2/c1-25(16-17-8-3-2-4-9-17)23(14-18-10-5-6-11-19(18)15-23)22(28)26-13-7-12-20(26)21(24)27/h2-6,8-11,20H,7,12-16H2,1H3,(H2,24,27)/t20-/m0/s1
• InChIKey: LJHRXODMCKTHEU-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{2-[benzyl(methyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{2-[benzyl(methyl)amino]-1,3-dihydroindene-2-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: 1-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}carbonyl)-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.04
• LOG S: -2.0
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.27717128
• LogD (pH = 7.4): 2.0298276
• Log P: 2.662767
• Molar Refractivity: 109.8812 cm^3
• Polarizability: 42.66393 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.032324
• H Acceptors: 3
• H Donor: 1