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

• ChemBase ID: 670446
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)NCCC3)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1C[C@H]2[C@@H](C1)NCCC2
• InChI: InChI=1S/C18H23N3O/c1-2-13-14-7-3-4-8-15(14)20-17(13)18(22)21-10-12-6-5-9-19-16(12)11-21/h3-4,7-8,12,16,19-20H,2,5-6,9-11H2,1H3/t12-,16+/m0/s1
• InChIKey: HPRZUNJXYODQHB-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-3-ethyl-1H-indole
• IUPAC Traditional name: 2-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-3-ethyl-1H-indole
• Synonyms: (4aS*,7aS*)-6-[(3-ethyl-1H-indol-2-yl)carbonyl]octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.401395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.90299284
• LogD (pH = 7.4): 0.12096403
• Log P: 2.2821493
• Molar Refractivity: 88.1128 cm^3
• Polarizability: 34.959152 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.25
• LOG S: -2.44
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2