6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 565120
• Molecular Formular: C17H26N4O5
• Molecular Mass: 366.41214
• Monoisotopic Mass: 366.19031995
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCOCC(C2)(O)CN2CCCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C17H26N4O5/c1-18-13(9-14(22)19(2)16(18)24)15(23)21-7-8-26-12-17(25,11-21)10-20-5-3-4-6-20/h9,25H,3-8,10-12H2,1-2H3
• InChIKey: LDQMDOSNWKLLKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.263957
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.896992
• LogD (pH = 7.4): -3.3632421
• Log P: -1.6405275
• Molar Refractivity: 95.1703 cm^3
• Polarizability: 36.197414 Å^3
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.31
• LOG S: -2.47
• Polar Surface Area: 97.01 Å^2
• Rotatable Bonds: 3