3-[(3R,4S)-3-cyclopropanesulfonamido-4-phenylpyrrolidin-1-yl]-N-methylpropanamide

• ChemBase ID: 773934
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)CCC(=O)NC)c1ccccc1)C1CC1
• Canonical SMILES: CNC(=O)CCN1C[C@@H]([C@H](C1)NS(=O)(=O)C1CC1)c1ccccc1
• InChI: InChI=1S/C17H25N3O3S/c1-18-17(21)9-10-20-11-15(13-5-3-2-4-6-13)16(12-20)19-24(22,23)14-7-8-14/h2-6,14-16,19H,7-12H2,1H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: WXGVDLOJWSSPMM-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-cyclopropanesulfonamido-4-phenylpyrrolidin-1-yl]-N-methylpropanamide
• IUPAC Traditional name: 3-[(3R,4S)-3-cyclopropanesulfonamido-4-phenylpyrrolidin-1-yl]-N-methylpropanamide
• Synonyms: 3-{(3R*,4S*)-3-[(cyclopropylsulfonyl)amino]-4-phenyl-1-pyrrolidinyl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3202305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3048332
• LogD (pH = 7.4): -0.5429812
• Log P: 0.17007294
• Molar Refractivity: 93.0224 cm^3
• Polarizability: 37.18777 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -3.21
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6