N-[(2R,3R)-1'-[2-(cyclohex-1-en-1-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase ID: 447607
• Molecular Formular: C30H36N2O4
• Molecular Mass: 488.61784
• Monoisotopic Mass: 488.26750764
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)CC1=CCCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)CC1=CCCCC1)cccc2
• InChI: InChI=1S/C30H36N2O4/c1-35-29-28(31-26(33)21-36-23-12-6-3-7-13-23)24-14-8-9-15-25(24)30(29)16-18-32(19-17-30)27(34)20-22-10-4-2-5-11-22/h3,6-10,12-15,28-29H,2,4-5,11,16-21H2,1H3,(H,31,33)/t28-,29+/m1/s1
• InChIKey: ZPGUEBMTOVNEKR-WDYNHAJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[2-(cyclohex-1-en-1-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[2-(cyclohex-1-en-1-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• Synonyms: N-[(2R*,3R*)-1'-(1-cyclohexen-1-ylacetyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.613831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.656707
• LogD (pH = 7.4): 3.6567051
• Log P: 3.6567075
• Molar Refractivity: 139.9239 cm^3
• Polarizability: 54.422413 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -5.98
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6