N-[(2R,3R)-1'-(2,5-dimethylbenzoyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 555896
• Molecular Formular: C31H35N3O3
• Molecular Mass: 497.6279
• Monoisotopic Mass: 497.267842
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)c1c(ccc(c1)C)C)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C31H35N3O3/c1-4-27(35)33-28-24-9-5-6-10-26(24)31(29(28)37-20-23-8-7-15-32-19-23)13-16-34(17-14-31)30(36)25-18-21(2)11-12-22(25)3/h5-12,15,18-19,28-29H,4,13-14,16-17,20H2,1-3H3,(H,33,35)/t28-,29+/m1/s1
• InChIKey: IFEOJMKOOQMVQH-WDYNHAJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(2,5-dimethylbenzoyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(2,5-dimethylbenzoyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-(2,5-dimethylbenzoyl)-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.013179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.271486
• LogD (pH = 7.4): 4.330807
• Log P: 4.3316336
• Molar Refractivity: 145.17 cm^3
• Polarizability: 55.669407 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -6.73
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5