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

• ChemBase ID: 506696
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)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)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H23N3O/c1-15-6-7-18-13-22(14-19(18)10-15)20(24)17-5-2-4-16(11-17)12-23-9-3-8-21-23/h2-6,8-9,11,18-19H,7,10,12-14H2,1H3/t18-,19+/m1/s1
• InChIKey: SIZSHGAXURGTGR-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8660421
• LogD (pH = 7.4): 2.866164
• Log P: 2.8661656
• Molar Refractivity: 107.7284 cm^3
• Polarizability: 36.196945 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: 2.59
• LOG S: -3.76
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3