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

• ChemBase ID: 350481
• Molecular Formular: C31H29N3O3
• Molecular Mass: 491.58026
• Monoisotopic Mass: 491.2208918
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1cc3c(cc1)cccc3)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)c1ccc3c(c1)cccc3)cccc2
• InChI: InChI=1S/C31H29N3O3/c1-37-28-27(33-29(35)26-12-6-7-17-32-26)24-10-4-5-11-25(24)31(28)15-18-34(19-16-31)30(36)23-14-13-21-8-2-3-9-22(21)20-23/h2-14,17,20,27-28H,15-16,18-19H2,1H3,(H,33,35)/t27-,28+/m1/s1
• InChIKey: INQABPJDVJZISG-IZLXSDGUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.564537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1092663
• LogD (pH = 7.4): 4.1092806
• Log P: 4.1092834
• Molar Refractivity: 142.5968 cm^3
• Polarizability: 55.768955 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -7.23
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3