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

• ChemBase ID: 371055
• Molecular Formular: C24H28N4O4S
• Molecular Mass: 468.56852
• Monoisotopic Mass: 468.1831264
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(C(=O)OC)cc1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(=O)OC)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H28N4O4S/c1-31-12-11-25-22(29)21-13-18(33-24-26-19-5-3-4-6-20(19)27-24)15-28(21)14-16-7-9-17(10-8-16)23(30)32-2/h3-10,18,21H,11-15H2,1-2H3,(H,25,29)(H,26,27)/t18-,21+/m1/s1
• InChIKey: YVCOXJNJWXOHQP-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435289
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3864717
• LogD (pH = 7.4): 2.8502781
• Log P: 3.0409555
• Molar Refractivity: 128.192 cm^3
• Polarizability: 50.99234 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.62
• LOG S: -4.76
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 8