(3aR,6aR)-2-cyclopropanecarbonyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 747497
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCc1[nH]nc(c1)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1[nH]nc(c1)C)C1CC1
• InChI: InChI=1S/C16H23N5O2/c1-10-4-13(20-19-10)6-18-15(23)16-8-17-5-12(16)7-21(9-16)14(22)11-2-3-11/h4,11-12,17H,2-3,5-9H2,1H3,(H,18,23)(H,19,20)/t12-,16-/m1/s1
• InChIKey: UETRREVMSYXOCV-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(5-methyl-2H-pyrazol-3-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.981638
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.66713
• LogD (pH = 7.4): -4.2607656
• Log P: -1.4325589
• Molar Refractivity: 85.5213 cm^3
• Polarizability: 32.790516 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.51
• LOG S: -1.95
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4