(3aR,6aR)-2-(cyclobutylmethyl)-5-[(8-methylquinolin-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 437422
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: [C@]12([C@@H](CN(C1)Cc1c3c(nccc3)c(cc1)C)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)CC1CCC1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C23H29N3O2/c1-16-7-8-18(20-6-3-9-24-21(16)20)11-26-13-19-12-25(10-17-4-2-5-17)14-23(19,15-26)22(27)28/h3,6-9,17,19H,2,4-5,10-15H2,1H3,(H,27,28)/t19-,23-/m1/s1
• InChIKey: SLDXNXJCAVVUSO-AUSIDOKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(cyclobutylmethyl)-5-[(8-methylquinolin-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(cyclobutylmethyl)-5-[(8-methylquinolin-5-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(cyclobutylmethyl)-5-[(8-methylquinolin-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.510017
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3610227
• LogD (pH = 7.4): -0.58692044
• Log P: 0.297645
• Molar Refractivity: 109.7758 cm^3
• Polarizability: 44.038948 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.47
• LOG S: -7.0
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5