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

• ChemBase ID: 506821
• Molecular Formular: C30H30N4O3
• Molecular Mass: 494.5842
• Monoisotopic Mass: 494.23179084
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC2(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]2OC)cccc3)CC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)c1cc3c(n1C)cccc3)cccc2
• InChI: InChI=1S/C30H30N4O3/c1-33-24-10-6-3-7-21(24)19-25(33)29(36)34-17-13-30(14-18-34)23-9-5-4-8-22(23)26(27(30)37-2)32-28(35)20-11-15-31-16-12-20/h3-12,15-16,19,26-27H,13-14,17-18H2,1-2H3,(H,32,35)/t26-,27+/m1/s1
• InChIKey: VRWKYSNGXLSTTB-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.85967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9733708
• LogD (pH = 7.4): 2.976357
• Log P: 2.9763954
• Molar Refractivity: 142.3793 cm^3
• Polarizability: 55.21826 Å^3
• Polar Surface Area: 76.46 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: 3.04
• LOG S: -6.83
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3