6-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]-7-methyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase ID: 455928
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(C(=O)N2[C@H]3[C@H](OCC2)CCCC3)c(n2c(cc(=O)[nH]2)nc1)C
• Canonical SMILES: O=C(c1cnc2n(c1C)[nH]c(=O)c2)N1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C16H20N4O3/c1-10-11(9-17-14-8-15(21)18-20(10)14)16(22)19-6-7-23-13-5-3-2-4-12(13)19/h8-9,12-13H,2-7H2,1H3,(H,18,21)/t12-,13-/m1/s1
• InChIKey: UTHOYCHCTWYTPI-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]-7-methyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
• IUPAC Traditional name: 6-[(4aR,8aR)-octahydro-1,4-benzoxazine-4-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
• Synonyms: 7-methyl-6-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylcarbonyl]pyrazolo[1,5-a]pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.707645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0350792
• LogD (pH = 7.4): 0.017400414
• Log P: 0.035852045
• Molar Refractivity: 94.6437 cm^3
• Polarizability: 31.835056 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.03
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 1