N-[(2R,3R)-2-methoxy-1'-[2-(phenylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase ID: 320953
• Molecular Formular: C28H29N3O3S
• Molecular Mass: 487.61316
• Monoisotopic Mass: 487.1929628
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)CSc1ccccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)CSc1ccccc1)cccc2
• InChI: InChI=1S/C28H29N3O3S/c1-34-26-25(30-27(33)23-13-7-8-16-29-23)21-11-5-6-12-22(21)28(26)14-17-31(18-15-28)24(32)19-35-20-9-3-2-4-10-20/h2-13,16,25-26H,14-15,17-19H2,1H3,(H,30,33)/t25-,26+/m1/s1
• InChIKey: SQHPMUZSARLOQB-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-[2-(phenylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-[2-(phenylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[(phenylthio)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.558224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2570734
• LogD (pH = 7.4): 3.2570872
• Log P: 3.25709
• Molar Refractivity: 137.8815 cm^3
• Polarizability: 53.35408 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: 3.56
• LOG S: -5.95
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5