2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-8-chloroquinoline

• ChemBase ID: 548810
• Molecular Formular: C17H18ClN3O
• Molecular Mass: 315.79732
• Monoisotopic Mass: 315.11383989
• SMILES: N1(C(=O)c2nc3c(Cl)cccc3cc2)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(c1ccc2c(n1)c(Cl)ccc2)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C17H18ClN3O/c18-13-5-1-3-11-6-7-14(20-16(11)13)17(22)21-9-12-4-2-8-19-15(12)10-21/h1,3,5-7,12,15,19H,2,4,8-10H2/t12-,15+/m0/s1
• InChIKey: ZIXOEEXOJVBXDF-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-8-chloroquinoline
• IUPAC Traditional name: 2-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-8-chloroquinoline
• Synonyms: 8-chloro-2-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-ylcarbonyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73219573
• LogD (pH = 7.4): 0.29176605
• Log P: 2.4529457
• Molar Refractivity: 85.8607 cm^3
• Polarizability: 34.62777 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.55
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1