2-[(2R,3R)-3-[benzyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]acetic acid

• ChemBase ID: 474442
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1ccccc1)C)O)CCN(CC(=O)O)CC2
• Canonical SMILES: OC(=O)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H28N2O3/c1-24(15-17-7-3-2-4-8-17)21-18-9-5-6-10-19(18)23(22(21)28)11-13-25(14-12-23)16-20(26)27/h2-10,21-22,28H,11-16H2,1H3,(H,26,27)/t21-,22+/m1/s1
• InChIKey: RXDTYAOWUJRDJM-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R)-3-[benzyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]acetic acid
• IUPAC Traditional name: (2R,3R)-3-[benzyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylacetic acid
• Synonyms: {(2R*,3R*)-3-[benzyl(methyl)amino]-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.422536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1590333
• LogD (pH = 7.4): -1.4438047
• Log P: -0.38177618
• Molar Refractivity: 109.6348 cm^3
• Polarizability: 42.819202 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -4.43
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5