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

• ChemBase ID: 860934
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCCn1nccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C22H30N4O2/c1-17-15-25(16-18(2)28-17)22(13-19-7-3-4-8-20(19)14-22)21(27)23-9-5-11-26-12-6-10-24-26/h3-4,6-8,10,12,17-18H,5,9,11,13-16H2,1-2H3,(H,23,27)/t17-,18+
• InChIKey: SZRFKSSTQDMAJJ-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.389891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.02113
• LogD (pH = 7.4): 2.234777
• Log P: 2.3300135
• Molar Refractivity: 120.9487 cm^3
• Polarizability: 42.636383 Å^3
• Polar Surface Area: 59.39 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -4.12
• Polar Surface Area: 59.39 Å^2