N-(1,3-benzothiazol-2-ylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methylacetamide

• ChemBase ID: 345160
• Molecular Formular: C28H26N4O3S
• Molecular Mass: 498.59604
• Monoisotopic Mass: 498.17256171
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1nc2c(s1)cccc2)C)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C28H26N4O3S/c1-31(19-24-30-22-12-5-6-13-23(22)36-24)25(33)17-28(20-9-3-2-4-10-20)18-26(34)32(27(28)35)16-14-21-11-7-8-15-29-21/h2-13,15H,14,16-19H2,1H3
• InChIKey: HDHMMFCRNVIPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methylacetamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methylacetamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.604534
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.946914
• LogD (pH = 7.4): 2.9903119
• Log P: 2.9908962
• Molar Refractivity: 135.8738 cm^3
• Polarizability: 54.08486 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -5.94
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 8