3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(pyrazin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 657464
• Molecular Formular: C20H32N6O2
• Molecular Mass: 388.50708
• Monoisotopic Mass: 388.25867429
• SMILES: C1(=O)N(CC2(O1)CCN(c1nccnc1)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)c1nccnc1
• InChI: InChI=1S/C20H32N6O2/c1-2-23-12-14-24(15-13-23)8-3-9-26-17-20(28-19(26)27)4-10-25(11-5-20)18-16-21-6-7-22-18/h6-7,16H,2-5,8-15,17H2,1H3
• InChIKey: FWVMUSVYHMLUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.8190658
• LogD (pH = 7.4): -1.0907873
• Log P: 0.14816952
• Molar Refractivity: 109.436 cm^3
• Polarizability: 41.920715 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.62
• LOG S: -1.55
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6