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

• ChemBase ID: 628676
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C24H31N3O2/c1-23(2,3)22(28)27-20-18-8-4-5-9-19(18)24(10-13-25-14-11-24)21(20)29-16-17-7-6-12-26-15-17/h4-9,12,15,20-21,25H,10-11,13-14,16H2,1-3H3,(H,27,28)/t20-,21+/m1/s1
• InChIKey: ALRQZZAGXZDUKR-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.204461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3396295
• LogD (pH = 7.4): 0.41976285
• Log P: 2.9396746
• Molar Refractivity: 113.9267 cm^3
• Polarizability: 44.927814 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.3
• LOG S: -3.59
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5