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

• ChemBase ID: 398974
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCCN
• Canonical SMILES: NCCCNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H29N3O2/c1-14-12-22(13-15(2)24-14)19(18(23)21-9-5-8-20)10-16-6-3-4-7-17(16)11-19/h3-4,6-7,14-15H,5,8-13,20H2,1-2H3,(H,21,23)/t14-,15+
• InChIKey: NILIKSONOZASQH-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.663773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.013833
• LogD (pH = 7.4): -1.0762335
• Log P: 1.3034488
• Molar Refractivity: 95.9061 cm^3
• Polarizability: 37.762302 Å^3
• Polar Surface Area: 67.59 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: 1.56
• LOG S: -2.95
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5