(3aR,7aS)-2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 647344
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H27N3O/c1-15-4-7-20-13-24(14-21(20)10-15)22(26)19-8-5-18(6-9-19)12-25-17(3)11-16(2)23-25/h4-6,8-9,11,20-21H,7,10,12-14H2,1-3H3/t20-,21+/m1/s1
• InChIKey: LCMJFRKIVTWLGC-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1943288
• LogD (pH = 7.4): 3.197062
• Log P: 3.197097
• Molar Refractivity: 117.4696 cm^3
• Polarizability: 39.72286 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.21
• LOG S: -4.49
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3