(3aR,7aS)-5-methyl-2-[3-(piperidine-1-carbonyl)pyridin-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 546273
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: N1(c2c(C(=O)N3CCCCC3)cccn2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)c1ncccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C20H27N3O/c1-15-7-8-16-13-23(14-17(16)12-15)19-18(6-5-9-21-19)20(24)22-10-3-2-4-11-22/h5-7,9,16-17H,2-4,8,10-14H2,1H3/t16-,17+/m1/s1
• InChIKey: XGMVJGYYLLBATF-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-5-methyl-2-[3-(piperidine-1-carbonyl)pyridin-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-5-methyl-2-[3-(piperidine-1-carbonyl)pyridin-2-yl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-5-methyl-2-[3-(1-piperidinylcarbonyl)-2-pyridinyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9074647
• LogD (pH = 7.4): 3.0468986
• Log P: 3.0490274
• Molar Refractivity: 98.9396 cm^3
• Polarizability: 36.757153 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.63
• LOG S: -3.82
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2