(2S,4R)-4-amino-1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 330600
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)CCn1nnc2c1cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCn1nnc2c1cccc2)N
• InChI: InChI=1S/C16H22N6O2/c1-2-18-16(24)14-9-11(17)10-21(14)15(23)7-8-22-13-6-4-3-5-12(13)19-20-22/h3-6,11,14H,2,7-10,17H2,1H3,(H,18,24)/t11-,14+/m1/s1
• InChIKey: FHPSKNGFNJBQDZ-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.26674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5446537
• LogD (pH = 7.4): -2.3428597
• Log P: -0.60493714
• Molar Refractivity: 99.4875 cm^3
• Polarizability: 35.40445 Å^3
• Polar Surface Area: 106.14 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -2.73
• Polar Surface Area: 106.14 Å^2