3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[2-(propylsulfanyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 498730
• Molecular Formular: C20H36N4O3S
• Molecular Mass: 412.58984
• Monoisotopic Mass: 412.25081203
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CSCCC)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCCSCC(=O)N1CCC2(CC1)CN(C(=O)O2)CCN1CCN(CC1)CC
• InChI: InChI=1S/C20H36N4O3S/c1-3-15-28-16-18(25)23-7-5-20(6-8-23)17-24(19(26)27-20)14-13-22-11-9-21(4-2)10-12-22/h3-17H2,1-2H3
• InChIKey: BGVVKTPINFOWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[2-(propylsulfanyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[2-(propylsulfanyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(propylthio)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.214916
• LogD (pH = 7.4): -0.4620605
• Log P: 0.65399826
• Molar Refractivity: 114.1456 cm^3
• Polarizability: 44.620975 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.69
• LOG S: -3.65
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 8