3-amino-N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 580012
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCC)NC(=O)CCN
• Canonical SMILES: NCCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCC)CCNCC2
• InChI: InChI=1S/C18H27N3O2/c1-2-23-17-16(21-15(22)7-10-19)13-5-3-4-6-14(13)18(17)8-11-20-12-9-18/h3-6,16-17,20H,2,7-12,19H2,1H3,(H,21,22)/t16-,17+/m1/s1
• InChIKey: RUZGHNWVRQMFFZ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: 3-amino-N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N~1~-[(2R*,3R*)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.574681
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.8502297
• LogD (pH = 7.4): -3.9276133
• Log P: 0.3030283
• Molar Refractivity: 90.5763 cm^3
• Polarizability: 35.915726 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.4
• LOG S: -2.71
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5