N-[(2R,3R)-1'-(3-methylfuran-2-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 432495
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)c1c(cco1)C)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1occc1C
• InChI: InChI=1S/C28H31N3O4/c1-3-23(32)30-24-21-8-4-5-9-22(21)28(26(24)35-18-20-7-6-13-29-17-20)11-14-31(15-12-28)27(33)25-19(2)10-16-34-25/h4-10,13,16-17,24,26H,3,11-12,14-15,18H2,1-2H3,(H,30,32)/t24-,26+/m1/s1
• InChIKey: SLXZONJGKKLKHZ-RSXGOPAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(3-methylfuran-2-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(3-methylfuran-2-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-(3-methyl-2-furoyl)-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 50.78148 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.706574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8183112
• LogD (pH = 7.4): 2.8776314
• Log P: 2.8784587
• Molar Refractivity: 132.5197 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -6.03