(3aS,6aS)-2-(1H-indol-7-ylmethyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 630742
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: [C@@]12([C@H](CN(C1)Cc1c3[nH]ccc3ccc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1cccc2c1[nH]cc2)C(=O)O
• InChI: InChI=1S/C17H21N3O2/c1-19-8-14-9-20(11-17(14,10-19)16(21)22)7-13-4-2-3-12-5-6-18-15(12)13/h2-6,14,18H,7-11H2,1H3,(H,21,22)/t14-,17-/m0/s1
• InChIKey: HTVALFNMZJEFKH-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(1H-indol-7-ylmethyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(1H-indol-7-ylmethyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(1H-indol-7-ylmethyl)-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.947243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.871693
• LogD (pH = 7.4): -2.1146824
• Log P: -1.5044031
• Molar Refractivity: 85.3568 cm^3
• Polarizability: 34.21375 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -4.83
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 3