N-(2-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}ethyl)pyridine-4-carboxamide

• ChemBase ID: 444572
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCNC(=O)c1ccncc1)cccc3)CCNCC2
• Canonical SMILES: O=C(c1ccncc1)NCCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H26N4O2/c26-19-18(24-13-14-25-20(27)15-5-9-22-10-6-15)16-3-1-2-4-17(16)21(19)7-11-23-12-8-21/h1-6,9-10,18-19,23-24,26H,7-8,11-14H2,(H,25,27)/t18-,19+/m1/s1
• InChIKey: JUEXGCBZDMSHKB-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}ethyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-{2-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-ylamino]ethyl}pyridine-4-carboxamide
• Synonyms: N-(2-{[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]amino}ethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.716492
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.755919
• LogD (pH = 7.4): -3.153816
• Log P: 0.26230952
• Molar Refractivity: 104.2554 cm^3
• Polarizability: 40.56038 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.46
• LOG S: -2.27
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5