N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 682053
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C1(C(=O)N[C@H]2[C@@H](CNC2)O)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: O[C@@H]1CNC[C@H]1NC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H29N3O2/c1-26(12-11-17-7-3-2-4-8-17)23(13-18-9-5-6-10-19(18)14-23)22(28)25-20-15-24-16-21(20)27/h2-10,20-21,24,27H,11-16H2,1H3,(H,25,28)/t20-,21-/m1/s1
• InChIKey: XSYFJSXNFBUUJL-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carboxamide
• Synonyms: N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469864
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6577692
• LogD (pH = 7.4): -0.939764
• Log P: 2.3324614
• Molar Refractivity: 110.9345 cm^3
• Polarizability: 43.533348 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.88
• LOG S: -3.57
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6