N-[(2R,3R)-2-hydroxy-1'-(quinolin-6-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase ID: 324092
• Molecular Formular: C30H29N3O2
• Molecular Mass: 463.57016
• Monoisotopic Mass: 463.22597718
• SMILES: C12([C@H]([C@H](NC(=O)c3ccccc3)c3c1cccc3)O)CCN(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: O=C(c1ccccc1)N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C30H29N3O2/c34-28-27(32-29(35)22-7-2-1-3-8-22)24-10-4-5-11-25(24)30(28)14-17-33(18-15-30)20-21-12-13-26-23(19-21)9-6-16-31-26/h1-13,16,19,27-28,34H,14-15,17-18,20H2,(H,32,35)/t27-,28+/m1/s1
• InChIKey: UEBCGLZTZGMYEF-IZLXSDGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-hydroxy-1'-(quinolin-6-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC Traditional name: N-[(2R,3R)-2-hydroxy-1'-(quinolin-6-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• Synonyms: N-[(2R*,3R*)-2-hydroxy-1'-(6-quinolinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.90097946
• LogD (pH = 7.4): 2.5127504
• Log P: 4.109561
• Molar Refractivity: 137.5165 cm^3
• Polarizability: 54.431774 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.79
• LOG S: -5.88
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4