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

• ChemBase ID: 861209
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)N[C@H]2[C@@H](CNC2)O)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N[C@@H]1CNC[C@H]1O
• InChI: InChI=1S/C20H29N3O3/c1-13-11-23(12-14(2)26-13)20(7-15-5-3-4-6-16(15)8-20)19(25)22-17-9-21-10-18(17)24/h3-6,13-14,17-18,21,24H,7-12H2,1-2H3,(H,22,25)/t13-,14+,17-,18-/m1/s1
• InChIKey: HKLPHXVQQPAQKY-LTCOOKNTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.366499
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3192742
• LogD (pH = 7.4): -1.3614577
• Log P: 0.93397665
• Molar Refractivity: 99.479 cm^3
• Polarizability: 39.49518 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.63
• LOG S: -2.36
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 3