[(2R)-1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 621212
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: C(=O)(N1[C@@H](CO)CCC1)c1cc2ncn(c2cc1)C
• Canonical SMILES: OC[C@H]1CCCN1C(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C14H17N3O2/c1-16-9-15-12-7-10(4-5-13(12)16)14(19)17-6-2-3-11(17)8-18/h4-5,7,9,11,18H,2-3,6,8H2,1H3/t11-/m1/s1
• InChIKey: IOCYWWZBEYZCBV-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2R)-1-(1-methyl-1,3-benzodiazole-5-carbonyl)pyrrolidin-2-yl]methanol
• Synonyms: {(2R)-1-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48626113
• LogD (pH = 7.4): 0.55565256
• Log P: 0.556635
• Molar Refractivity: 72.2405 cm^3
• Polarizability: 28.335205 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.94
• LOG S: -1.6
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2