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

• ChemBase ID: 329419
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5ncccc5)[C@@H]3OC)cccc4)CC2)c(oc(c1)C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)c1cc(oc1C)C)cccc2
• InChI: InChI=1S/C27H29N3O4/c1-17-16-20(18(2)34-17)26(32)30-14-11-27(12-15-30)21-9-5-4-8-19(21)23(24(27)33-3)29-25(31)22-10-6-7-13-28-22/h4-10,13,16,23-24H,11-12,14-15H2,1-3H3,(H,29,31)/t23-,24+/m1/s1
• InChIKey: RDPGQQHTJASPPV-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(2,5-dimethylfuran-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(2,5-dimethylfuran-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• Synonyms: N-[(2R*,3R*)-1'-(2,5-dimethyl-3-furoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.218139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6591578
• LogD (pH = 7.4): 2.6591685
• Log P: 2.6591747
• Molar Refractivity: 128.9594 cm^3
• Polarizability: 48.663822 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.93
• LOG S: -6.13
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 3