N-[(2R,3R)-1'-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase ID: 443357
• Molecular Formular: C29H27FN2O3
• Molecular Mass: 470.5346832
• Monoisotopic Mass: 470.20057095
• SMILES: C12([C@H]([C@H](NC(=O)c3ccccc3)c3c1cccc3)O)CCN(C(=O)/C=C/c1ccc(F)cc1)CC2
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)c1ccccc1
• InChI: InChI=1S/C29H27FN2O3/c30-22-13-10-20(11-14-22)12-15-25(33)32-18-16-29(17-19-32)24-9-5-4-8-23(24)26(27(29)34)31-28(35)21-6-2-1-3-7-21/h1-15,26-27,34H,16-19H2,(H,31,35)/b15-12+/t26-,27+/m1/s1
• InChIKey: NOKSIGWCRSGWAB-KIWHWNASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• Synonyms: N-{(2R*,3R*)-1'-[(2E)-3-(4-fluorophenyl)-2-propenoyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9564607
• LogD (pH = 7.4): 3.9564614
• Log P: 3.9564617
• Molar Refractivity: 133.8864 cm^3
• Polarizability: 50.60904 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.77
• LOG S: -7.11
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4