1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase ID: 366644
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)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)CCn1cnc2c1cccc2
• InChI: InChI=1S/C19H23N3O/c1-14-6-7-15-11-22(12-16(15)10-14)19(23)8-9-21-13-20-17-4-2-3-5-18(17)21/h2-6,13,15-16H,7-12H2,1H3/t15-,16+/m1/s1
• InChIKey: FWACRJMEWOMPOA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(1,3-benzodiazol-1-yl)propan-1-one
• Synonyms: 1-{3-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-3-oxopropyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9770492
• LogD (pH = 7.4): 2.2748685
• Log P: 2.28118
• Molar Refractivity: 91.5474 cm^3
• Polarizability: 36.276398 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 3.56
• LOG S: -4.5