N-[(2R,3R)-2-methoxy-1'-[3-(5-methylfuran-2-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase ID: 326964
• Molecular Formular: C30H34N2O4
• Molecular Mass: 486.60196
• Monoisotopic Mass: 486.25185758
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(C(=O)c1cc(c3oc(cc3)C)ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cccc(c1)c1ccc(o1)C)cccc2
• InChI: InChI=1S/C30H34N2O4/c1-19(2)28(33)31-26-23-10-5-6-11-24(23)30(27(26)35-4)14-16-32(17-15-30)29(34)22-9-7-8-21(18-22)25-13-12-20(3)36-25/h5-13,18-19,26-27H,14-17H2,1-4H3,(H,31,33)/t26-,27+/m1/s1
• InChIKey: NBQLJKIBFNNRAK-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-[3-(5-methylfuran-2-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-[3-(5-methylfuran-2-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[3-(5-methyl-2-furyl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.221199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.248009
• LogD (pH = 7.4): 4.248009
• Log P: 4.2480097
• Molar Refractivity: 139.8832 cm^3
• Polarizability: 54.87277 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -7.33
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 3