N-[(2R,3R)-1'-[2-(methylsulfanyl)acetyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 423576
• Molecular Formular: C25H31N3O3S
• Molecular Mass: 453.59694
• Monoisotopic Mass: 453.20861287
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)CSC)CC2
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)[C@@H](OCc1cccnc1)[C@@H](c1c2cccc1)NC(=O)CC
• InChI: InChI=1S/C25H31N3O3S/c1-3-21(29)27-23-19-8-4-5-9-20(19)25(10-13-28(14-11-25)22(30)17-32-2)24(23)31-16-18-7-6-12-26-15-18/h4-9,12,15,23-24H,3,10-11,13-14,16-17H2,1-2H3,(H,27,29)/t23-,24+/m1/s1
• InChIKey: ZKLDNOUJZZXPNY-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[2-(methylsulfanyl)acetyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[2-(methylsulfanyl)acetyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-[(methylthio)acetyl]-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.106808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0040433
• LogD (pH = 7.4): 2.0633647
• Log P: 2.0641909
• Molar Refractivity: 126.8973 cm^3
• Polarizability: 49.509254 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -4.74
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5