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

• ChemBase ID: 674693
• Molecular Formular: C18H33N5O3
• Molecular Mass: 367.48632
• Monoisotopic Mass: 367.25833994
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)CN
• InChI: InChI=1S/C18H33N5O3/c1-2-20-10-12-21(13-11-20)6-3-7-23-15-18(26-17(23)25)4-8-22(9-5-18)16(24)14-19/h2-15,19H2,1H3
• InChIKey: VOKOFEKVYRHUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -7.054349
• LogD (pH = 7.4): -3.6420987
• Log P: -1.5992988
• Molar Refractivity: 100.5687 cm^3
• Polarizability: 39.407665 Å^3
• Polar Surface Area: 82.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.54
• LOG S: -2.73
• Polar Surface Area: 82.35 Å^2
• Rotatable Bonds: 6