N-[(2R,3R)-2-methoxy-1'-[2-(1H-1,2,4-triazol-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase ID: 453067
• Molecular Formular: C26H29N5O4
• Molecular Mass: 475.53956
• Monoisotopic Mass: 475.22195443
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)Cn1ncnc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)Cn1cncn1)cccc2
• InChI: InChI=1S/C26H29N5O4/c1-34-25-24(29-22(32)16-35-19-7-3-2-4-8-19)20-9-5-6-10-21(20)26(25)11-13-30(14-12-26)23(33)15-31-18-27-17-28-31/h2-10,17-18,24-25H,11-16H2,1H3,(H,29,32)/t24-,25+/m1/s1
• InChIKey: RTVAAXIHVRNKDP-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.494567
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1758939
• LogD (pH = 7.4): 1.1760929
• Log P: 1.1760986
• Molar Refractivity: 140.873 cm^3
• Polarizability: 49.88618 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.65
• LOG S: -3.83
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6