(3S)-1-{5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol

• ChemBase ID: 640610
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C[C@@H](CC1)O)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C17H22N4O3/c1-19-15-3-2-11(16(24)20-6-4-12(22)9-20)8-14(15)18-17(19)21-7-5-13(23)10-21/h2-3,8,12-13,22-23H,4-7,9-10H2,1H3/t12-,13+/m1/s1
• InChIKey: VLRMOSBGAFPXLU-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-{5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-{5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-methyl-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• Synonyms: (3S)-1-(5-{[(3R)-3-hydroxy-1-pyrrolidinyl]carbonyl}-1-methyl-1H-benzimidazol-2-yl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.526174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.06598829
• LogD (pH = 7.4): 0.087276585
• Log P: 0.08966606
• Molar Refractivity: 90.3567 cm^3
• Polarizability: 34.899216 Å^3
• Polar Surface Area: 81.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.85
• LOG S: -1.34
• Polar Surface Area: 81.83 Å^2
• Rotatable Bonds: 2