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

• ChemBase ID: 330934
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc3c(c([nH]c3cc1)C)C)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)CC1CCC1
• InChI: InChI=1S/C23H29N3O3/c1-14-15(2)24-20-7-6-17(8-19(14)20)21(27)26-11-18-10-25(9-16-4-3-5-16)12-23(18,13-26)22(28)29/h6-8,16,18,24H,3-5,9-13H2,1-2H3,(H,28,29)/t18-,23-/m1/s1
• InChIKey: SLCTWOHUAQJHIE-WZONZLPQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2691312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16788897
• LogD (pH = 7.4): -0.16624865
• Log P: -0.1660177
• Molar Refractivity: 112.4198 cm^3
• Polarizability: 43.8366 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -4.32
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4