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

• ChemBase ID: 674750
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc3c([nH]cc3)cc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C(=O)c1ccc2c(c1)cc[nH]2)C1CCCC1
• InChI: InChI=1S/C21H25N3O3/c25-19(15-5-6-18-14(9-15)7-8-22-18)24-11-16-10-23(17-3-1-2-4-17)12-21(16,13-24)20(26)27/h5-9,16-17,22H,1-4,10-13H2,(H,26,27)/t16-,21-/m0/s1
• InChIKey: IHLUPYVZHOKVDP-KKSFZXQISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3243482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7516772
• LogD (pH = 7.4): -0.7493616
• Log P: -0.74937606
• Molar Refractivity: 102.0991 cm^3
• Polarizability: 40.310642 Å^3
• Polar Surface Area: 76.64 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: 1.73
• LOG S: -3.36
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3