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

• ChemBase ID: 456230
• Molecular Formular: C23H23N5O3S
• Molecular Mass: 449.52542
• Monoisotopic Mass: 449.15216062
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)c1nsnc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)c1nsnc1)cccc2
• InChI: InChI=1S/C23H23N5O3S/c1-31-20-19(26-21(29)15-6-10-24-11-7-15)16-4-2-3-5-17(16)23(20)8-12-28(13-9-23)22(30)18-14-25-32-27-18/h2-7,10-11,14,19-20H,8-9,12-13H2,1H3,(H,26,29)/t19-,20+/m1/s1
• InChIKey: IHFOVOWANHFLEN-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-1'-(1,2,5-thiadiazol-3-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.169681
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4992336
• LogD (pH = 7.4): 1.5022192
• Log P: 1.5022581
• Molar Refractivity: 120.9228 cm^3
• Polarizability: 45.263737 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -4.61
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 3