N-[(2R,3R)-1'-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 624538
• Molecular Formular: C28H34N4O4
• Molecular Mass: 490.59396
• Monoisotopic Mass: 490.25800559
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(C(=O)Cn1cnc3c1cccc3)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)Cn1cnc3c1cccc3)cccc2
• InChI: InChI=1S/C28H34N4O4/c1-3-24(33)30-26-20-8-4-5-9-21(20)28(27(26)36-17-16-35-2)12-14-31(15-13-28)25(34)18-32-19-29-22-10-6-7-11-23(22)32/h4-11,19,26-27H,3,12-18H2,1-2H3,(H,30,33)/t26-,27+/m1/s1
• InChIKey: PNMOZBZKGAZFFC-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[2-(1,3-benzodiazol-1-yl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-(1H-benzimidazol-1-ylacetyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.337621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8059648
• LogD (pH = 7.4): 2.0759351
• Log P: 2.0813491
• Molar Refractivity: 136.311 cm^3
• Polarizability: 54.19644 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.13
• LOG S: -5.11
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6