2-ethyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyrimidine-5-carboxamide

• ChemBase ID: 506819
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: [C@H]1(NC(=O)c2cnc(nc2)CC)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cnc(nc2)CC)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-3-17-23-12-14(13-24-17)20(26)25-18-15-6-4-5-7-16(15)21(19(18)27-2)8-10-22-11-9-21/h4-7,12-13,18-19,22H,3,8-11H2,1-2H3,(H,25,26)/t18-,19+/m1/s1
• InChIKey: PVBMIJRMZFNKBX-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -3.01

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.191047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7160499
• LogD (pH = 7.4): -0.917724
• Log P: 1.6226875
• Molar Refractivity: 104.3547 cm^3
• Polarizability: 40.062634 Å^3
• Polar Surface Area: 76.14 Å^2