(3aR,7aS)-2-(2-methoxypyrimidine-5-carbonyl)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 432702
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: N1(C(=O)c2cnc(nc2)OC)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: COc1ncc(cn1)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C15H19N3O2/c1-10-3-4-11-8-18(9-12(11)5-10)14(19)13-6-16-15(20-2)17-7-13/h3,6-7,11-12H,4-5,8-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: HIWRRVCOKDMXEN-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(2-methoxypyrimidine-5-carbonyl)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(2-methoxypyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(2-methoxy-5-pyrimidinyl)carbonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3114364
• LogD (pH = 7.4): 1.3114368
• Log P: 1.3114368
• Molar Refractivity: 77.2859 cm^3
• Polarizability: 28.790977 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.27
• LOG S: -2.28
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2