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

• ChemBase ID: 392307
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCCOC)NC(=O)Cn1nccc1
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)Cn2cccn2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H28N4O3/c1-27-13-14-28-20-19(24-18(26)15-25-12-4-9-23-25)16-5-2-3-6-17(16)21(20)7-10-22-11-8-21/h2-6,9,12,19-20,22H,7-8,10-11,13-15H2,1H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: JDOSVAKYLGAGTD-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.802916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5304692
• LogD (pH = 7.4): -1.8302472
• Log P: 0.6887968
• Molar Refractivity: 117.2144 cm^3
• Polarizability: 41.489918 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.23
• LOG S: -3.05
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 7