(3aS,7aR)-2-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase ID: 744267
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-21-7-6-14-10-23(12-20(14,11-21)19(25)26)18(24)17-8-13-4-5-15(27-3)9-16(13)22(17)2/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H,25,26)/t14-,20-/m0/s1
• InChIKey: AXQQURVFFGFXMU-XOBRGWDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-2-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-2-(6-methoxy-1-methylindole-2-carbonyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-2-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2814934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.71622
• LogD (pH = 7.4): -1.7189982
• Log P: -1.714872
• Molar Refractivity: 101.6231 cm^3
• Polarizability: 39.80642 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -2.33
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3