N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(methylamino)pyridine-3-carboxamide

• ChemBase ID: 492672
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1c(nccc1)NC)C2
• Canonical SMILES: CNc1ncccc1C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C15H19N5O3/c1-16-13-10(4-3-5-17-13)14(22)18-9-6-11-15(23)19(2)8-12(21)20(11)7-9/h3-5,9,11H,6-8H2,1-2H3,(H,16,17)(H,18,22)/t9-,11-/m0/s1
• InChIKey: HTVUYBGKEAWLPM-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(methylamino)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-(methylamino)pyridine-3-carboxamide
• Synonyms: 2-(methylamino)-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3477545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4485159
• LogD (pH = 7.4): -1.2311497
• Log P: -1.2274557
• Molar Refractivity: 84.1268 cm^3
• Polarizability: 31.039742 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -2.41
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 3