2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 750508
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C21H30N4O3/c1-15-13-25(14-16(2)28-15)21(11-17-5-3-4-6-18(17)12-21)19(26)22-7-9-24-10-8-23-20(24)27/h3-6,15-16H,7-14H2,1-2H3,(H,22,26)(H,23,27)/t15-,16+
• InChIKey: DYVVLHBQOZOGTB-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.777041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27481076
• LogD (pH = 7.4): 0.9153269
• Log P: 1.0046173
• Molar Refractivity: 106.9856 cm^3
• Polarizability: 41.545273 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.77
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5