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

• ChemBase ID: 419773
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)Cc1cnccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccnc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-26-20-19(24-18(25)13-15-5-4-10-23-14-15)16-6-2-3-7-17(16)21(20)8-11-22-12-9-21/h2-7,10,14,19-20,22H,8-9,11-13H2,1H3,(H,24,25)/t19-,20+/m1/s1
• InChIKey: AMKDUYCWQBPFHK-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.120996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0501933
• LogD (pH = 7.4): -1.2702215
• Log P: 1.2500048
• Molar Refractivity: 100.3336 cm^3
• Polarizability: 39.400204 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -1.79
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4