1-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 656521
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C21H32N4O/c1-17-4-2-6-19(14-17)24-12-10-23(11-13-24)9-7-21(26)25-15-18-5-3-8-22-20(18)16-25/h2,4,6,14,18,20,22H,3,5,7-13,15-16H2,1H3/t18-,20+/m0/s1
• InChIKey: FZKSPLLZROOMLQ-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 1-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• Synonyms: (4aS*,7aS*)-6-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.932638
• LogD (pH = 7.4): -1.1361985
• Log P: 1.831394
• Molar Refractivity: 106.5543 cm^3
• Polarizability: 41.096104 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.84
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4