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

• ChemBase ID: 552709
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCOc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c25-19(10-15-27-16-6-2-1-3-7-16)24-20-17-8-4-5-9-18(17)22(21(20)26)11-13-23-14-12-22/h1-9,20-21,23,26H,10-15H2,(H,24,25)/t20-,21+/m1/s1
• InChIKey: ZVSZIZOLLJWOFQ-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.199084
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.453414
• LogD (pH = 7.4): -0.51901335
• Log P: 1.7441273
• Molar Refractivity: 103.6789 cm^3
• Polarizability: 40.9053 Å^3
• Polar Surface Area: 70.59 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: 2.8
• LOG S: -4.26
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5