(3S)-1-{5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1-methyl-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol

• ChemBase ID: 339250
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C[C@H]3[C@@H](C1)CC=CC3)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C21H26N4O2/c1-23-19-7-6-14(10-18(19)22-21(23)24-9-8-17(26)13-24)20(27)25-11-15-4-2-3-5-16(15)12-25/h2-3,6-7,10,15-17,26H,4-5,8-9,11-13H2,1H3/t15-,16+,17-/m0/s1
• InChIKey: FYRPOSWLGGESEP-BBWFWOEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-{5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1-methyl-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-{5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-methyl-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• Synonyms: (3S)-1-{5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-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): 1.8747429
• LogD (pH = 7.4): 2.028402
• Log P: 2.0307992
• Molar Refractivity: 106.4984 cm^3
• Polarizability: 40.6612 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: 0.99
• LOG S: -2.72
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2