N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxy-5-methylbenzamide

• ChemBase ID: 768274
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: [C@H]1(NC(=O)c2c(ccc(c2)C)OC)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: COc1ccc(cc1C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C22H26N2O3/c1-14-7-8-18(27-2)16(13-14)21(26)24-19-15-5-3-4-6-17(15)22(20(19)25)9-11-23-12-10-22/h3-8,13,19-20,23,25H,9-12H2,1-2H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: VTQXTUPMQPEKSN-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxy-5-methylbenzamide
• IUPAC Traditional name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxy-5-methylbenzamide
• Synonyms: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxy-5-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.738828
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9974067
• LogD (pH = 7.4): -0.06301301
• Log P: 2.2001355
• Molar Refractivity: 105.1923 cm^3
• Polarizability: 40.608837 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.24
• LOG S: -3.79
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3