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

• ChemBase ID: 702663
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: [C@H]1(NC(=O)c2cnccc2)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-25-18-17(23-19(24)14-5-4-10-22-13-14)15-6-2-3-7-16(15)20(18)8-11-21-12-9-20/h2-7,10,13,17-18,21H,8-9,11-12H2,1H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: IHSODLKQMSRENB-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.586477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9543703
• LogD (pH = 7.4): -1.249324
• Log P: 1.2698394
• Molar Refractivity: 96.2822 cm^3
• Polarizability: 37.34307 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.08
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3