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

• ChemBase ID: 437420
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)N(C)C)O)CC2)c(C2CC2)ocn1
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1ncoc1C1CC1)C
• InChI: InChI=1S/C22H27N3O3/c1-24(2)18-15-5-3-4-6-16(15)22(20(18)26)9-11-25(12-10-22)21(27)17-19(14-7-8-14)28-13-23-17/h3-6,13-14,18,20,26H,7-12H2,1-2H3/t18-,20+/m1/s1
• InChIKey: GLUFITDWFASVOT-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-1'-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-1'-[(5-cyclopropyl-1,3-oxazol-4-yl)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): -1.6922845
• LogD (pH = 7.4): -0.020963926
• Log P: 1.4021817
• Molar Refractivity: 106.5598 cm^3
• Polarizability: 40.72823 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: 0.62
• LOG S: -2.51
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3