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

• ChemBase ID: 420805
• Molecular Formular: C23H32N4O2S
• Molecular Mass: 428.59078
• Monoisotopic Mass: 428.22459728
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)CCCn1nccc1
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)CCCn1cccn1
• InChI: InChI=1S/C23H32N4O2S/c1-29-22-21(25-20(28)17-30-2)18-7-3-4-8-19(18)23(22)9-15-26(16-10-23)12-6-14-27-13-5-11-24-27/h3-5,7-8,11,13,21-22H,6,9-10,12,14-17H2,1-2H3,(H,25,28)/t21-,22+/m1/s1
• InChIKey: BSPQVGWIYJZCCQ-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.22984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5055126
• LogD (pH = 7.4): -0.37187755
• Log P: 1.9195007
• Molar Refractivity: 133.4013 cm^3
• Polarizability: 47.45786 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -4.38
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6