N-[(2S)-1-hydroxybutan-2-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 725167
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@H](CO)CC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CC[C@H](NC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O)CO
• InChI: InChI=1S/C17H24N4O3/c1-3-12(10-22)18-16(24)11-4-5-15-14(8-11)19-17(20(15)2)21-7-6-13(23)9-21/h4-5,8,12-13,22-23H,3,6-7,9-10H2,1-2H3,(H,18,24)/t12-,13-/m0/s1
• InChIKey: CVZSHMSUEVJDBM-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxybutan-2-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxybutan-2-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(1S)-1-(hydroxymethyl)propyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.384808
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.696944
• LogD (pH = 7.4): 0.85441625
• Log P: 0.85688555
• Molar Refractivity: 91.8362 cm^3
• Polarizability: 35.622093 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.1
• LOG S: -3.02
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 5