N-[(2R,3R)-2-(2-methoxyethoxy)-1'-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 415399
• Molecular Formular: C28H35N5O3
• Molecular Mass: 489.6092
• Monoisotopic Mass: 489.27399001
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1n(c3ncccn3)ccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cccn1c1ncccn1)cccc2
• InChI: InChI=1S/C28H35N5O3/c1-3-24(34)31-25-22-9-4-5-10-23(22)28(26(25)36-19-18-35-2)11-16-32(17-12-28)20-21-8-6-15-33(21)27-29-13-7-14-30-27/h4-10,13-15,25-26H,3,11-12,16-20H2,1-2H3,(H,31,34)/t25-,26+/m1/s1
• InChIKey: IYCHNPQZTCJDBG-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-((2R*,3R*)-2-(2-methoxyethoxy)-1'-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468849
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5743993
• LogD (pH = 7.4): 2.3373332
• Log P: 3.0312142
• Molar Refractivity: 149.5865 cm^3
• Polarizability: 53.885056 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.25
• LOG S: -4.64
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7