(2S,4S)-4-amino-1-[2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 677993
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H22N6O3/c1-10(2)19-16(25)14-7-11(18)8-22(14)15(24)9-23-17(26)12-5-3-4-6-13(12)20-21-23/h3-6,10-11,14H,7-9,18H2,1-2H3,(H,19,25)/t11-,14-/m0/s1
• InChIKey: RSIWNXJNSKSQDR-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.603736
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7773802
• LogD (pH = 7.4): -1.5755715
• Log P: 0.1623272
• Molar Refractivity: 98.0106 cm^3
• Polarizability: 35.80725 Å^3
• Polar Surface Area: 120.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.28
• LOG S: -2.88
• Polar Surface Area: 123.21 Å^2
• Rotatable Bonds: 4