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

• ChemBase ID: 325321
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCN1CCCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-17-15-25(16-18(2)27-17)22(13-19-7-3-4-8-20(19)14-22)21(26)23-9-12-24-10-5-6-11-24/h3-4,7-8,17-18H,5-6,9-16H2,1-2H3,(H,23,26)/t17-,18+
• InChIKey: ZJIWGFQUDYNSAC-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.618913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2513794
• LogD (pH = 7.4): 1.4757346
• Log P: 2.4649148
• Molar Refractivity: 108.651 cm^3
• Polarizability: 42.560516 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -2.56
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5