(3R,5R)-N-[2-(benzylsulfanyl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 617638
• Molecular Formular: C20H29N3O2S
• Molecular Mass: 375.52816
• Monoisotopic Mass: 375.19804818
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCSCc2ccccc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCSCc1ccccc1
• InChI: InChI=1S/C20H29N3O2S/c24-19(22-8-11-26-15-16-6-2-1-3-7-16)17-12-18(14-21-13-17)20(25)23-9-4-5-10-23/h1-3,6-7,17-18,21H,4-5,8-15H2,(H,22,24)/t17-,18-/m1/s1
• InChIKey: LPTSFTFTUJHDGL-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-[2-(benzylsulfanyl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-[2-(benzylsulfanyl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5R*)-N-[2-(benzylthio)ethyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.837839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7442464
• LogD (pH = 7.4): -0.2681456
• Log P: 1.2907963
• Molar Refractivity: 106.6704 cm^3
• Polarizability: 41.656918 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.14
• LOG S: -2.91
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7