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

• ChemBase ID: 773150
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)Cn1c(=O)nccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cn2cccnc2=O)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H24N4O3/c1-27-18-17(23-16(25)13-24-12-4-9-22-19(24)26)14-5-2-3-6-15(14)20(18)7-10-21-11-8-20/h2-6,9,12,17-18,21H,7-8,10-11,13H2,1H3,(H,23,25)/t17-,18+/m1/s1
• InChIKey: UKFMVHIIOKBOFU-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.925409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3072188
• LogD (pH = 7.4): -2.6071234
• Log P: -0.088063926
• Molar Refractivity: 101.185 cm^3
• Polarizability: 39.050987 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.69
• LOG S: -2.48
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4