methyl 2-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-oxopiperazin-2-yl}acetate

• ChemBase ID: 791714
• Molecular Formular: C14H23N3O5
• Molecular Mass: 313.34952
• Monoisotopic Mass: 313.16377085
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)C(=O)CCN1OCCCC1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)CCN1CCCCO1
• InChI: InChI=1S/C14H23N3O5/c1-21-13(19)10-11-14(20)15-5-8-17(11)12(18)4-7-16-6-2-3-9-22-16/h11H,2-10H2,1H3,(H,15,20)
• InChIKey: WBTBDIQPHDFGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-oxopiperazin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-oxopiperazin-2-yl}acetate
• Synonyms: methyl {1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-oxopiperazin-2-yl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.884291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6400799
• LogD (pH = 7.4): -1.6395314
• Log P: -1.6395242
• Molar Refractivity: 77.0138 cm^3
• Polarizability: 30.588587 Å^3
• Polar Surface Area: 88.18 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: 1.08
• LOG S: -2.41
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6