(3S,4R)-3-cyclopropyl-N,N-dimethyl-4-[2-(methylsulfanyl)benzamido]pyrrolidine-1-carboxamide

• ChemBase ID: 774757
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: N1(C(=O)N(C)C)C[C@@H]([C@@H](NC(=O)c2c(SC)cccc2)C1)C1CC1
• Canonical SMILES: CSc1ccccc1C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O2S/c1-20(2)18(23)21-10-14(12-8-9-12)15(11-21)19-17(22)13-6-4-5-7-16(13)24-3/h4-7,12,14-15H,8-11H2,1-3H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: RYFFQRRCOYVSRV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-cyclopropyl-N,N-dimethyl-4-[2-(methylsulfanyl)benzamido]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-3-cyclopropyl-N,N-dimethyl-4-[2-(methylsulfanyl)benzamido]pyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-3-cyclopropyl-N,N-dimethyl-4-{[2-(methylthio)benzoyl]amino}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.537485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7305118
• LogD (pH = 7.4): 1.730512
• Log P: 1.730512
• Molar Refractivity: 97.8828 cm^3
• Polarizability: 37.357937 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.48
• LOG S: -3.85
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4