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

• ChemBase ID: 436638
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OC)c(oc(c1)C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cc(oc2C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H26N2O3/c1-13-12-16(14(2)26-13)20(24)23-18-15-6-4-5-7-17(15)21(19(18)25-3)8-10-22-11-9-21/h4-7,12,18-19,22H,8-11H2,1-3H3,(H,23,24)/t18-,19+/m1/s1
• InChIKey: ACAXEZCYPHCNQN-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.423607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.192277
• LogD (pH = 7.4): -0.49221405
• Log P: 2.02688
• Molar Refractivity: 101.2519 cm^3
• Polarizability: 38.641865 Å^3
• Polar Surface Area: 63.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.18
• Polar Surface Area: 63.5 Å^2
• Rotatable Bonds: 3