(4aS,7aS)-6-(5-chloronaphthalene-1-carbonyl)-octahydro-1H-pyrrolo[3,4-b]pyridine

• ChemBase ID: 750638
• Molecular Formular: C18H19ClN2O
• Molecular Mass: 314.80926
• Monoisotopic Mass: 314.11859092
• SMILES: N1(C(=O)c2c3c(c(Cl)ccc3)ccc2)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(c1cccc2c1cccc2Cl)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C18H19ClN2O/c19-16-8-2-5-13-14(16)6-1-7-15(13)18(22)21-10-12-4-3-9-20-17(12)11-21/h1-2,5-8,12,17,20H,3-4,9-11H2/t12-,17+/m0/s1
• InChIKey: PKOVVLPQBUNZNW-YVEFUNNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aS)-6-(5-chloronaphthalene-1-carbonyl)-octahydro-1H-pyrrolo[3,4-b]pyridine
• IUPAC Traditional name: (4aS,7aS)-6-(5-chloronaphthalene-1-carbonyl)-octahydropyrrolo[3,4-b]pyridine
• Synonyms: (4aS*,7aS*)-6-(5-chloro-1-naphthoyl)octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2862287
• LogD (pH = 7.4): 0.73770237
• Log P: 2.8989174
• Molar Refractivity: 88.7616 cm^3
• Polarizability: 35.50494 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.53
• LOG S: -3.66
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1