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

• ChemBase ID: 400318
• Molecular Formular: C30H31N3O3
• Molecular Mass: 481.58544
• Monoisotopic Mass: 481.23654187
• SMILES: C1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5ccncc5)[C@@H]3OC)cccc4)CC2)(CC1)c1ccccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)C1(CC1)c1ccccc1)cccc2
• InChI: InChI=1S/C30H31N3O3/c1-36-26-25(32-27(34)21-11-17-31-18-12-21)23-9-5-6-10-24(23)30(26)15-19-33(20-16-30)28(35)29(13-14-29)22-7-3-2-4-8-22/h2-12,17-18,25-26H,13-16,19-20H2,1H3,(H,32,34)/t25-,26+/m1/s1
• InChIKey: IMZKDQWVQYZLHJ-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8775835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3463717
• LogD (pH = 7.4): 3.3493578
• Log P: 3.3493962
• Molar Refractivity: 137.8433 cm^3
• Polarizability: 53.255417 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.67
• LOG S: -5.91
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4