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

• ChemBase ID: 350800
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)C1(CC1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)C1(C)CC1)cccc2
• InChI: InChI=1S/C27H32N2O4/c1-26(12-13-26)25(31)29-16-14-27(15-17-29)21-11-7-6-10-20(21)23(24(27)32-2)28-22(30)18-33-19-8-4-3-5-9-19/h3-11,23-24H,12-18H2,1-2H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: ZLAOGBRVRBMCPP-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-(1-methylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-(1-methylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[(1-methylcyclopropyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.741036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.095993
• LogD (pH = 7.4): 3.095992
• Log P: 3.0959938
• Molar Refractivity: 125.1968 cm^3
• Polarizability: 49.1394 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -4.51
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5