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

• ChemBase ID: 742910
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: N1(C(=O)CCc2cnccc2)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)CCc1cccnc1
• InChI: InChI=1S/C17H22N2O/c1-13-4-6-15-11-19(12-16(15)9-13)17(20)7-5-14-3-2-8-18-10-14/h2-4,8,10,15-16H,5-7,9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: CJXSAHNLBSCDND-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-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: (3aR*,7aS*)-5-methyl-2-[3-(3-pyridinyl)propanoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8289822
• LogD (pH = 7.4): 1.9195719
• Log P: 1.920894
• Molar Refractivity: 80.7079 cm^3
• Polarizability: 31.040468 Å^3
• Polar Surface Area: 33.2 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: 2.76
• LOG S: -2.23
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3