4-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)morpholine-3,5-dione

• ChemBase ID: 703843
• Molecular Formular: C16H26N4O4
• Molecular Mass: 338.40204
• Monoisotopic Mass: 338.19540533
• SMILES: N1(CC(=O)N2CC3(N(CC2)C)CCN(CC3)C)C(=O)COCC1=O
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CN1C(=O)COCC1=O
• InChI: InChI=1S/C16H26N4O4/c1-17-5-3-16(4-6-17)12-19(8-7-18(16)2)13(21)9-20-14(22)10-24-11-15(20)23/h3-12H2,1-2H3
• InChIKey: SAFKOJNNLPYNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)morpholine-3,5-dione
• IUPAC Traditional name: 4-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)morpholine-3,5-dione
• Synonyms: 4-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethyl]morpholine-3,5-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.735376
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -6.303357
• LogD (pH = 7.4): -3.9947824
• Log P: -2.3747091
• Molar Refractivity: 87.9138 cm^3
• Polarizability: 34.322468 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.04
• LOG S: -3.01
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2