(2S,4S)-N,1-dimethyl-4-[3-(methylsulfanyl)propanamido]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 494851
• Molecular Formular: C22H29N3O2S
• Molecular Mass: 399.54956
• Monoisotopic Mass: 399.19804818
• SMILES: C(=O)([C@H]1N(C[C@H](C1)NC(=O)CCSC)C)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: CSCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)N(Cc1cccc2c1cccc2)C)C
• InChI: InChI=1S/C22H29N3O2S/c1-24-15-18(23-21(26)11-12-28-3)13-20(24)22(27)25(2)14-17-9-6-8-16-7-4-5-10-19(16)17/h4-10,18,20H,11-15H2,1-3H3,(H,23,26)/t18-,20-/m0/s1
• InChIKey: LSAVFZGTEFUHGB-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N,1-dimethyl-4-[3-(methylsulfanyl)propanamido]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N,1-dimethyl-4-[3-(methylsulfanyl)propanamido]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-N,1-dimethyl-4-{[3-(methylthio)propanoyl]amino}-N-(1-naphthylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.719368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7301882
• LogD (pH = 7.4): 2.110151
• Log P: 2.2626765
• Molar Refractivity: 115.5378 cm^3
• Polarizability: 46.21979 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.8
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7