(3aR,6aR)-2-methyl-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 745366
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H21N5O2/c1-22-8-11-6-18-9-17(11,10-22)16(24)19-7-14-12-4-2-3-5-13(12)15(23)21-20-14/h2-5,11,18H,6-10H2,1H3,(H,19,24)(H,21,23)/t11-,17-/m1/s1
• InChIKey: NCZPESDUZZAAJH-PIGZYNQJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.199143
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.6413064
• LogD (pH = 7.4): -4.600788
• Log P: -1.3862344
• Molar Refractivity: 90.5191 cm^3
• Polarizability: 34.380867 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.29
• LOG S: -3.14
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3