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

• ChemBase ID: 721781
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)[C@@]12[C@H](CNC2)CNC1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C16H27N5O/c1-4-14-11(2)20-21(12(14)3)6-5-19-15(22)16-9-17-7-13(16)8-18-10-16/h13,17-18H,4-10H2,1-3H3,(H,19,22)/t13-,16-
• InChIKey: WJXSWRVROPADPL-SAZUREKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6597
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.4507666
• LogD (pH = 7.4): -4.6106315
• Log P: -0.38382336
• Molar Refractivity: 98.163 cm^3
• Polarizability: 33.645054 Å^3
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.82
• LOG S: -2.13
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 5