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

• ChemBase ID: 526818
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C19H25N3O/c1-11-7-12(2)17-15(8-11)13(3)18(21-17)19(23)22-9-14-5-4-6-20-16(14)10-22/h7-8,14,16,20-21H,4-6,9-10H2,1-3H3/t14-,16+/m0/s1
• InChIKey: QIXTXVIZPLMITH-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0546055
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.32071874
• LogD (pH = 7.4): 0.7032384
• Log P: 2.8644233
• Molar Refractivity: 93.5942 cm^3
• Polarizability: 36.645023 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: 1.64
• LOG S: -2.87
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1