N-[(2R,3R)-1'-(1H-imidazol-4-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 485234
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1nc[nH]c1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C21H28N4O2S/c1-27-20-19(24-18(26)13-28-2)16-5-3-4-6-17(16)21(20)7-9-25(10-8-21)12-15-11-22-14-23-15/h3-6,11,14,19-20H,7-10,12-13H2,1-2H3,(H,22,23)(H,24,26)/t19-,20+/m1/s1
• InChIKey: MPNXEXWNSYBPER-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(1H-imidazol-4-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(1H-imidazol-4-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-[(2R*,3R*)-1'-(1H-imidazol-4-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6462555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1836177
• LogD (pH = 7.4): 0.6331789
• Log P: 1.317435
• Molar Refractivity: 112.5887 cm^3
• Polarizability: 43.859146 Å^3
• Polar Surface Area: 70.25 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: 1.29
• LOG S: -3.22
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4