N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase ID: 395989
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2c[nH]c(=O)[nH]2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C18H22N4O3/c1-25-15-14(22-16(23)13-10-20-17(24)21-13)11-4-2-3-5-12(11)18(15)6-8-19-9-7-18/h2-5,10,14-15,19H,6-9H2,1H3,(H,22,23)(H2,20,21,24)/t14-,15+/m1/s1
• InChIKey: HQOHWYPAZXSSOQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0747385
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.0937467
• LogD (pH = 7.4): -2.2852025
• Log P: -0.82058454
• Molar Refractivity: 92.7748 cm^3
• Polarizability: 35.785664 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.44
• LOG S: -2.93
• Polar Surface Area: 99.01 Å^2
• Rotatable Bonds: 3