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

• ChemBase ID: 709721
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: N1(Cc2c(nccc2)N)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1cccnc1N
• InChI: InChI=1S/C15H21N3/c1-11-4-5-12-8-18(10-14(12)7-11)9-13-3-2-6-17-15(13)16/h2-4,6,12,14H,5,7-10H2,1H3,(H2,16,17)/t12-,14+/m1/s1
• InChIKey: OSGCZAWJZZEDIN-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.523771
• LogD (pH = 7.4): -0.19617957
• Log P: 1.9050959
• Molar Refractivity: 76.7403 cm^3
• Polarizability: 28.829248 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.45
• LOG S: -2.06
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2