N-[(2R,3R)-1'-(cyclohex-1-ene-1-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase ID: 692615
• Molecular Formular: C29H34N2O3
• Molecular Mass: 458.59186
• Monoisotopic Mass: 458.25694296
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)C1=CCCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)C1=CCCCC1)cccc2
• InChI: InChI=1S/C29H34N2O3/c1-34-27-26(30-25(32)20-21-10-4-2-5-11-21)23-14-8-9-15-24(23)29(27)16-18-31(19-17-29)28(33)22-12-6-3-7-13-22/h2,4-5,8-12,14-15,26-27H,3,6-7,13,16-20H2,1H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: MJHLVNVWJKZXKX-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(cyclohex-1-ene-1-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(cyclohex-1-ene-1-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• Synonyms: N-[(2R*,3R*)-1'-(1-cyclohexen-1-ylcarbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.218855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0415072
• LogD (pH = 7.4): 4.0415087
• Log P: 4.0415096
• Molar Refractivity: 134.1345 cm^3
• Polarizability: 51.90713 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.24
• LOG S: -7.0
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4