(3aS,6aS)-2-(1-methyl-1H-indole-3-carbonyl)-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 639580
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2C[C@@]3([C@H](C2)CN(C3)CCC)C(=O)O)cn(c2c1cccc2)C
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cn(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-3-8-22-9-14-10-23(13-20(14,12-22)19(25)26)18(24)16-11-21(2)17-7-5-4-6-15(16)17/h4-7,11,14H,3,8-10,12-13H2,1-2H3,(H,25,26)/t14-,20-/m0/s1
• InChIKey: GRSYJDCWBLKWPK-XOBRGWDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(1-methyl-1H-indole-3-carbonyl)-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(1-methylindole-3-carbonyl)-5-propyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(1-methyl-1H-indol-3-yl)carbonyl]-5-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4623652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0039245
• LogD (pH = 7.4): -1.0017767
• Log P: -1.0011693
• Molar Refractivity: 99.8552 cm^3
• Polarizability: 39.12391 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.24
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 4