5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2,3-dimethyl-1H-indole

• ChemBase ID: 636559
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C18H23N3O/c1-11-12(2)20-16-6-5-13(8-15(11)16)18(22)21-9-14-4-3-7-19-17(14)10-21/h5-6,8,14,17,19-20H,3-4,7,9-10H2,1-2H3/t14-,17+/m0/s1
• InChIKey: VEHVIYZZAOBQBQ-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2,3-dimethyl-1H-indole
• IUPAC Traditional name: 5-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-2,3-dimethyl-1H-indole
• Synonyms: (4aS*,7aS*)-6-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.125866
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0680054
• LogD (pH = 7.4): -0.04407447
• Log P: 2.1171408
• Molar Refractivity: 88.784 cm^3
• Polarizability: 34.870026 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.55
• LOG S: -2.69
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1