2-methoxy-N-[(2R,3R)-2-methoxy-1'-(3-phenylpropanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase ID: 320433
• Molecular Formular: C31H34N2O4
• Molecular Mass: 498.61266
• Monoisotopic Mass: 498.25185758
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)CCc1ccccc1)CC2
• Canonical SMILES: COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C31H34N2O4/c1-36-26-15-9-7-13-24(26)30(35)32-28-23-12-6-8-14-25(23)31(29(28)37-2)18-20-33(21-19-31)27(34)17-16-22-10-4-3-5-11-22/h3-15,28-29H,16-21H2,1-2H3,(H,32,35)/t28-,29+/m1/s1
• InChIKey: ZSHLIVUJFQNDDX-WDYNHAJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-(3-phenylpropanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC Traditional name: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-(3-phenylpropanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• Synonyms: 2-methoxy-N-[(2R*,3R*)-2-methoxy-1'-(3-phenylpropanoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1784315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2186913
• LogD (pH = 7.4): 4.2186913
• Log P: 4.2186913
• Molar Refractivity: 143.7911 cm^3
• Polarizability: 55.562454 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: 3.57
• LOG S: -6.35
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5