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

• ChemBase ID: 394733
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)[C@@]12[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C)C
• InChI: InChI=1S/C17H29N5O/c1-5-6-22-13(3)15(12(2)20-22)8-19-16(23)17-10-18-7-14(17)9-21(4)11-17/h14,18H,5-11H2,1-4H3,(H,19,23)/t14-,17-/m1/s1
• InChIKey: QCSUNGOULQFTCV-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.541364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.7592154
• LogD (pH = 7.4): -3.7312934
• Log P: -0.15668288
• Molar Refractivity: 103.6117 cm^3
• Polarizability: 35.479546 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -2.8
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5