3-{2-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 372137
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: C1(=O)N(CC(=O)N2Cc3c(cc(SC)cc3)CC2)CC2(O1)CCNCC2
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C19H25N3O3S/c1-26-16-3-2-15-11-21(9-4-14(15)10-16)17(23)12-22-13-19(25-18(22)24)5-7-20-8-6-19/h2-3,10,20H,4-9,11-13H2,1H3
• InChIKey: ICQWQOIQFUOWJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-{2-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-{2-[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.337149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2538202
• LogD (pH = 7.4): -1.316234
• Log P: 0.9433285
• Molar Refractivity: 102.3412 cm^3
• Polarizability: 39.768658 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -4.0
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3