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

• ChemBase ID: 702783
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCC)NC(=O)CCc1cnccc1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CCc2cccnc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H29N3O2/c1-2-28-22-21(26-20(27)10-9-17-6-5-13-25-16-17)18-7-3-4-8-19(18)23(22)11-14-24-15-12-23/h3-8,13,16,21-22,24H,2,9-12,14-15H2,1H3,(H,26,27)/t21-,22+/m1/s1
• InChIKey: USGDDSRLDGXHHO-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.32248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2596872
• LogD (pH = 7.4): -0.46903396
• Log P: 2.0513813
• Molar Refractivity: 109.6832 cm^3
• Polarizability: 43.087826 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -2.89
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6