1-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase ID: 790601
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: N1(C(=O)Cc2c3c(oc2)cc(c(c3)Cl)C)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CCCN2)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C18H21ClN2O2/c1-11-5-17-14(7-15(11)19)13(10-23-17)6-18(22)21-8-12-3-2-4-20-16(12)9-21/h5,7,10,12,16,20H,2-4,6,8-9H2,1H3/t12-,16+/m0/s1
• InChIKey: FXWLTXUVWUVMLU-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone
• Synonyms: (4aS*,7aS*)-6-[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6230563
• LogD (pH = 7.4): 0.4004823
• Log P: 2.562151
• Molar Refractivity: 90.2451 cm^3
• Polarizability: 36.178432 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.4
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2