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

• ChemBase ID: 400630
• Molecular Formular: C27H36N2O3
• Molecular Mass: 436.58634
• Monoisotopic Mass: 436.27259302
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(CC2)CCC(C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)CCC(C)C)cccc2
• InChI: InChI=1S/C27H36N2O3/c1-19(2)13-16-29-17-14-27(15-18-29)22-11-7-5-9-20(22)24(25(27)32-4)28-26(30)21-10-6-8-12-23(21)31-3/h5-12,19,24-25H,13-18H2,1-4H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: CTTYMQDCPKTZAT-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1784525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87878186
• LogD (pH = 7.4): 1.900553
• Log P: 4.323807
• Molar Refractivity: 128.6192 cm^3
• Polarizability: 49.974895 Å^3
• Polar Surface Area: 50.8 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: 4.69
• LOG S: -5.22
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4