3-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 429612
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCC(=O)N1CCOCC1)cccc3)CCNCC2
• Canonical SMILES: O=C(N1CCOCC1)CCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C20H29N3O3/c24-17(23-11-13-26-14-12-23)5-8-22-18-15-3-1-2-4-16(15)20(19(18)25)6-9-21-10-7-20/h1-4,18-19,21-22,25H,5-14H2/t18-,19+/m1/s1
• InChIKey: MRHCXHUNEAEYFZ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-ylamino]-1-(morpholin-4-yl)propan-1-one
• Synonyms: (2R*,3R*)-3-{[3-(4-morpholinyl)-3-oxopropyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912086
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.3623166
• LogD (pH = 7.4): -3.816674
• Log P: -0.25915018
• Molar Refractivity: 99.8223 cm^3
• Polarizability: 39.414078 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.53
• LOG S: -2.27
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4