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

• ChemBase ID: 314487
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1CCCCCCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-24-19-10-9-15(20(27)22-16-7-5-3-2-4-6-8-16)13-18(19)23-21(24)25-12-11-17(26)14-25/h9-10,13,16-17,26H,2-8,11-12,14H2,1H3,(H,22,27)/t17-/m0/s1
• InChIKey: UJNXZZXJWYWNOK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.494149
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.13591
• LogD (pH = 7.4): 3.2938204
• Log P: 3.296298
• Molar Refractivity: 106.8173 cm^3
• Polarizability: 41.631653 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -4.38
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3