(2S,4R)-4-amino-N-methyl-1-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 743738
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)Cn1nc(C)c2c(c1=O)cccc2)N
• InChI: InChI=1S/C17H21N5O3/c1-10-12-5-3-4-6-13(12)17(25)22(20-10)9-15(23)21-8-11(18)7-14(21)16(24)19-2/h3-6,11,14H,7-9,18H2,1-2H3,(H,19,24)/t11-,14+/m1/s1
• InChIKey: CQEWPAQOGUUJMZ-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-[(4-methyl-1-oxophthalazin-2(1H)-yl)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.907507
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.5047135
• LogD (pH = 7.4): -3.3029048
• Log P: -1.5650059
• Molar Refractivity: 91.6584 cm^3
• Polarizability: 34.827896 Å^3
• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.52
• LOG S: -1.72
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 3