(2R)-N-(1H-1,2,3-benzotriazol-4-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 481731
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: C(=O)(N1[C@@H](CO)CCC1)Nc1c2nn[nH]c2ccc1
• Canonical SMILES: OC[C@H]1CCCN1C(=O)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C12H15N5O2/c18-7-8-3-2-6-17(8)12(19)13-9-4-1-5-10-11(9)15-16-14-10/h1,4-5,8,18H,2-3,6-7H2,(H,13,19)(H,14,15,16)/t8-/m1/s1
• InChIKey: DZUQXJSEGLVAEQ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-(1H-1,2,3-benzotriazol-4-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2R)-N-(1H-1,2,3-benzotriazol-4-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2R)-N-1H-1,2,3-benzotriazol-4-yl-2-(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.488484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.42782557
• LogD (pH = 7.4): 0.3950721
• Log P: 0.42826167
• Molar Refractivity: 70.8947 cm^3
• Polarizability: 27.060703 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.57
• LOG S: -1.93
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 2