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

• ChemBase ID: 545044
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: [C@H]1(NC(=O)c2n(ccc2)C)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccn2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-23-13-5-8-16(23)19(24)22-17-14-6-3-4-7-15(14)20(18(17)25-2)9-11-21-12-10-20/h3-8,13,17-18,21H,9-12H2,1-2H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: LECIPSPFLOJZGZ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.779239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.508085
• LogD (pH = 7.4): -0.80803835
• Log P: 1.7110732
• Molar Refractivity: 97.9721 cm^3
• Polarizability: 37.71324 Å^3
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.28
• LOG S: -3.62
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 3