5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase ID: 714363
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H21N3O2/c1-9-13(10(2)17-15(20)16-9)14(19)18-7-11-5-3-4-6-12(11)8-18/h3-4,9,11-12H,5-8H2,1-2H3,(H2,16,17,20)/t9?,11-,12+
• InChIKey: ZGSAZLZUTZRZJV-CLYYMRHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC Traditional name: 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one
• Synonyms: 5-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-4,6-dimethyl-3,4-dihydropyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.754926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.023757672
• LogD (pH = 7.4): -0.023757467
• Log P: -0.023755744
• Molar Refractivity: 78.6684 cm^3
• Polarizability: 29.254324 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.67
• LOG S: -2.63
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1