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

• ChemBase ID: 704470
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1c(C)n[nH]c1C)C1CC1
• InChI: InChI=1S/C17H25N5O2/c1-10-14(11(2)21-20-10)6-19-16(24)17-8-18-5-13(17)7-22(9-17)15(23)12-3-4-12/h12-13,18H,3-9H2,1-2H3,(H,19,24)(H,20,21)/t13-,17-/m1/s1
• InChIKey: QUHWALAZYKPJOF-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.838709
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.3892164
• LogD (pH = 7.4): -3.9812403
• Log P: -1.1529987
• Molar Refractivity: 90.7935 cm^3
• Polarizability: 34.547367 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: 0.68
• LOG S: -2.2
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4