methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase ID: 349166
• Molecular Formular: C23H26N4O3S
• Molecular Mass: 438.54254
• Monoisotopic Mass: 438.17256171
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(C(=O)OC)cc1)C(=O)N(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N4O3S/c1-26(2)21(28)20-12-17(31-23-24-18-6-4-5-7-19(18)25-23)14-27(20)13-15-8-10-16(11-9-15)22(29)30-3/h4-11,17,20H,12-14H2,1-3H3,(H,24,25)/t17-,20+/m1/s1
• InChIKey: JRCBWAWFPAEZOA-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl}benzoate
• Synonyms: methyl 4-({(2S,4R)-4-(1H-benzimidazol-2-ylthio)-2-[(dimethylamino)carbonyl]-1-pyrrolidinyl}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3800598
• LogD (pH = 7.4): 2.9961207
• Log P: 3.3116071
• Molar Refractivity: 122.0452 cm^3
• Polarizability: 48.45926 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -4.42
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6