(2R,3R)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 361113
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)N(C)C)O)CC1
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1noc(c1)C1CC1)C
• InChI: InChI=1S/C22H27N3O3/c1-24(2)19-15-5-3-4-6-16(15)22(20(19)26)9-11-25(12-10-22)21(27)17-13-18(28-23-17)14-7-8-14/h3-6,13-14,19-20,26H,7-12H2,1-2H3/t19-,20+/m1/s1
• InChIKey: FHPRSUOJAKARET-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-1'-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2696304
• LogD (pH = 7.4): 0.4016901
• Log P: 1.8248358
• Molar Refractivity: 107.2924 cm^3
• Polarizability: 40.731384 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -2.87
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3