6-[(3S,4S)-3-(azepan-1-yl)-4-hydroxypyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 346887
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCCC1)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C17H22N4O3S/c22-14-11-20(10-13(14)19-5-3-1-2-4-6-19)15(23)12-9-18-17-21(16(12)24)7-8-25-17/h7-9,13-14,22H,1-6,10-11H2/t13-,14-/m0/s1
• InChIKey: HKESKSXYVIQPKX-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4S)-3-(azepan-1-yl)-4-hydroxypyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 6-[(3S,4S)-3-(azepan-1-yl)-4-hydroxypyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 6-{[(3S*,4S*)-3-(1-azepanyl)-4-hydroxy-1-pyrrolidinyl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4133012
• LogD (pH = 7.4): -0.7449718
• Log P: 0.6863529
• Molar Refractivity: 95.931 cm^3
• Polarizability: 37.06824 Å^3
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.62
• LOG S: -1.77
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 2