N-[(2R,3R)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclobutanecarboxamide

• ChemBase ID: 686908
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: [C@H]1(NC(=O)C2CCC2)[C@@H](C2(c3c1cccc3)CCNCC2)OCCOC
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C2CCC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H30N2O3/c1-25-13-14-26-19-18(23-20(24)15-5-4-6-15)16-7-2-3-8-17(16)21(19)9-11-22-12-10-21/h2-3,7-8,15,18-19,22H,4-6,9-14H2,1H3,(H,23,24)/t18-,19+/m1/s1
• InChIKey: YQVKRSGCWLTWFW-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.431352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4084305
• LogD (pH = 7.4): -0.70837045
• Log P: 1.8107268
• Molar Refractivity: 100.8123 cm^3
• Polarizability: 39.87681 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -3.53
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6