(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[1-(2-phenylethyl)piperidin-4-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 390353
• Molecular Formular: C28H37N5OS
• Molecular Mass: 491.69128
• Monoisotopic Mass: 491.27188183
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C2CCN(CC2)CCc2ccccc2)C1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCc1ccccc1)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C28H37N5OS/c1-20(2)29-27(34)26-18-23(35-28-30-24-10-6-7-11-25(24)31-28)19-33(26)22-13-16-32(17-14-22)15-12-21-8-4-3-5-9-21/h3-11,20,22-23,26H,12-19H2,1-2H3,(H,29,34)(H,30,31)/t23-,26-/m0/s1
• InChIKey: NZWRDAJMOBZXEO-OZXSUGGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[1-(2-phenylethyl)piperidin-4-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-isopropyl-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(1H-benzimidazol-2-ylthio)-N-isopropyl-1-[1-(2-phenylethyl)-4-piperidinyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.476175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31965673
• LogD (pH = 7.4): 2.0900886
• Log P: 3.9526858
• Molar Refractivity: 144.4967 cm^3
• Polarizability: 57.699635 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.34
• LOG S: -5.42
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 7