N-[(2R,3R)-2-ethoxy-1'-(1H-indol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 319058
• Molecular Formular: C27H33N3O2
• Molecular Mass: 431.56982
• Monoisotopic Mass: 431.25727731
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1c[nH]c3c1cccc3)cccc2
• InChI: InChI=1S/C27H33N3O2/c1-3-24(31)29-25-21-10-5-7-11-22(21)27(26(25)32-4-2)13-15-30(16-14-27)18-19-17-28-23-12-8-6-9-20(19)23/h5-12,17,25-26,28H,3-4,13-16,18H2,1-2H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: GOVPBOVRNVJRPM-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-(1H-indol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-(1H-indol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-2-ethoxy-1'-(1H-indol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.57486
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1016527
• LogD (pH = 7.4): 2.8662004
• Log P: 3.8969643
• Molar Refractivity: 128.1379 cm^3
• Polarizability: 51.07128 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.92
• LOG S: -5.05
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 3