(3S)-1-[1-methyl-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-1,3-benzodiazol-2-yl]pyrrolidin-3-ol

• ChemBase ID: 673861
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1Cc3c(CC1)cccc3)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-24-20-7-6-16(12-19(20)23-22(24)26-11-9-18(27)14-26)21(28)25-10-8-15-4-2-3-5-17(15)13-25/h2-7,12,18,27H,8-11,13-14H2,1H3/t18-/m0/s1
• InChIKey: NSYIBVNRYDMXSF-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[1-methyl-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-1,3-benzodiazol-2-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-1,3-benzodiazol-2-yl]pyrrolidin-3-ol
• Synonyms: (3S)-1-[5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-1H-benzimidazol-2-yl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.440842
• LogD (pH = 7.4): 2.5935488
• Log P: 2.5959277
• Molar Refractivity: 109.42 cm^3
• Polarizability: 42.014965 Å^3
• Polar Surface Area: 61.6 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: 1.17
• LOG S: -2.94
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2