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

• ChemBase ID: 415209
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1C[C@H]2[C@@H](C1)NCCC2)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C18H23N3O/c1-11-12(2)20-17-14(11)6-3-7-15(17)18(22)21-9-13-5-4-8-19-16(13)10-21/h3,6-7,13,16,19-20H,4-5,8-10H2,1-2H3/t13-,16+/m0/s1
• InChIKey: DCIUXHDXMHVCHA-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.083824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0680053
• LogD (pH = 7.4): -0.044074137
• Log P: 2.1171408
• Molar Refractivity: 88.784 cm^3
• Polarizability: 34.874294 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