1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(3-methylpyridin-4-yl)piperazine

• ChemBase ID: 518009
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: [C@@]12(C(=O)N3CCN(c4c(cncc4)C)CC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H27N5O/c1-14-9-19-4-3-16(14)22-5-7-23(8-6-22)17(24)18-12-20-10-15(18)11-21(2)13-18/h3-4,9,15,20H,5-8,10-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: IASKGXKSZUSNDG-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(3-methylpyridin-4-yl)piperazine
• IUPAC Traditional name: 1-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(3-methylpyridin-4-yl)piperazine
• Synonyms: (3aR*,6aR*)-2-methyl-3a-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]carbonyl}octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.805627
• LogD (pH = 7.4): -4.7241178
• Log P: -0.26161307
• Molar Refractivity: 95.4115 cm^3
• Polarizability: 36.504066 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.66
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 2