N-[(2R,3R)-2-ethoxy-1'-[(5-methylfuran-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 339922
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(o1)C)cccc2
• InChI: InChI=1S/C24H32N2O3/c1-4-21(27)25-22-19-8-6-7-9-20(19)24(23(22)28-5-2)12-14-26(15-13-24)16-18-11-10-17(3)29-18/h6-11,22-23H,4-5,12-16H2,1-3H3,(H,25,27)/t22-,23+/m1/s1
• InChIKey: BIERBGQUEFFFAN-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-[(5-methylfuran-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-[(5-methylfuran-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-{(2R*,3R*)-2-ethoxy-1'-[(5-methyl-2-furyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.141574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.048736364
• LogD (pH = 7.4): 1.6153907
• Log P: 3.0580103
• Molar Refractivity: 114.592 cm^3
• Polarizability: 44.45143 Å^3
• Polar Surface Area: 54.71 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: 3.6
• LOG S: -4.59
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 3