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

• ChemBase ID: 768227
• Molecular Formular: C15H25N5O3S
• Molecular Mass: 355.4557
• Monoisotopic Mass: 355.16781069
• SMILES: [C@]12(C(=O)N(CCCn3nccc3)C)CN(S(=O)(=O)C)C[C@H]1CNC2
• Canonical SMILES: CN(C(=O)[C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)CCCn1cccn1
• InChI: InChI=1S/C15H25N5O3S/c1-18(6-4-8-19-7-3-5-17-19)14(21)15-11-16-9-13(15)10-20(12-15)24(2,22)23/h3,5,7,13,16H,4,6,8-12H2,1-2H3/t13-,15-/m1/s1
• InChIKey: FOAOWFBCTMLYEA-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.5175915
• LogD (pH = 7.4): -5.1103864
• Log P: -2.284128
• Molar Refractivity: 101.7086 cm^3
• Polarizability: 35.89618 Å^3
• Polar Surface Area: 87.54 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: 1.89
• LOG S: -3.4
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5