N-[(2R,3R)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 525821
• Molecular Formular: C25H32N2O4S
• Molecular Mass: 456.59758
• Monoisotopic Mass: 456.20827851
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(ccc(c1)OC)O)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C25H32N2O4S/c1-30-18-8-9-21(28)17(14-18)15-27-12-10-25(11-13-27)20-7-5-4-6-19(20)23(24(25)31-2)26-22(29)16-32-3/h4-9,14,23-24,28H,10-13,15-16H2,1-3H3,(H,26,29)/t23-,24+/m1/s1
• InChIKey: XYTRPQLVSLWGII-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-[(2R*,3R*)-1'-(2-hydroxy-5-methoxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.656903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.44803688
• LogD (pH = 7.4): 0.93072367
• Log P: 2.0022576
• Molar Refractivity: 128.6002 cm^3
• Polarizability: 50.16452 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -4.12
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 4