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

• ChemBase ID: 424384
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: [C@@]12(C(=O)N3CCN(Cc4ncccc4C)CC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H29N5O/c1-15-4-3-5-21-17(15)12-23-6-8-24(9-7-23)18(25)19-13-20-10-16(19)11-22(2)14-19/h3-5,16,20H,6-14H2,1-2H3/t16-,19-/m1/s1
• InChIKey: PRARCENEBMVIQM-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.389246
• LogD (pH = 7.4): -3.897525
• Log P: -0.3467883
• Molar Refractivity: 99.0034 cm^3
• Polarizability: 38.73449 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -2.1
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 3