(3R,4R)-1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-2-yl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase ID: 341260
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: c1(N2C[C@]([C@@H](C2)C)(C(C)C)O)nc2c(n1CCO)cccc2
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C17H25N3O2/c1-12(2)17(22)11-19(10-13(17)3)16-18-14-6-4-5-7-15(14)20(16)8-9-21/h4-7,12-13,21-22H,8-11H2,1-3H3/t13-,17-/m1/s1
• InChIKey: WBTMXFCHLWWRFI-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-2-yl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[1-(2-hydroxyethyl)-1,3-benzodiazol-2-yl]-3-isopropyl-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-[1-(2-hydroxyethyl)-1H-benzimidazol-2-yl]-3-isopropyl-4-methylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.938374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9632843
• LogD (pH = 7.4): 2.476856
• Log P: 2.4908671
• Molar Refractivity: 86.9685 cm^3
• Polarizability: 34.622597 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.42
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4