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

• ChemBase ID: 670387
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)CN1CCCCC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CN2CCCCC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H31N3O2/c1-26-20-19(23-18(25)15-24-13-5-2-6-14-24)16-7-3-4-8-17(16)21(20)9-11-22-12-10-21/h3-4,7-8,19-20,22H,2,5-6,9-15H2,1H3,(H,23,25)/t19-,20+/m1/s1
• InChIKey: ONYSZXZQNJYKQI-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.278874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7349713
• LogD (pH = 7.4): -1.4428806
• Log P: 1.3752021
• Molar Refractivity: 103.3396 cm^3
• Polarizability: 40.71355 Å^3
• Polar Surface Area: 53.6 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: 2.42
• LOG S: -3.87
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4