N-[(2R,3R)-1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 420674
• Molecular Formular: C26H32N2O4S
• Molecular Mass: 468.60828
• Monoisotopic Mass: 468.20827851
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H32N2O4S/c1-30-25-24(27-23(29)17-33-2)19-5-3-4-6-20(19)26(25)9-11-28(12-10-26)16-18-7-8-21-22(15-18)32-14-13-31-21/h3-8,15,24-25H,9-14,16-17H2,1-2H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: IZKGJLPKVAUXTC-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-[(2R*,3R*)-1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.05334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11912798
• LogD (pH = 7.4): 1.8886437
• Log P: 2.8675656
• Molar Refractivity: 131.1135 cm^3
• Polarizability: 51.351246 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -4.52
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4