3-ethoxy-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]benzamide

• ChemBase ID: 578609
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cc(OCC)ccc1)C(C)C)C
• Canonical SMILES: CCOc1cccc(c1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-5-23-14-8-6-7-13(9-14)17(20)18-16-11-19(24(4,21)22)10-15(16)12(2)3/h6-9,12,15-16H,5,10-11H2,1-4H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: WDJFHOKCFCEUQE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]benzamide
• IUPAC Traditional name: 3-ethoxy-N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]benzamide
• Synonyms: 3-ethoxy-N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.677688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1463895
• LogD (pH = 7.4): 1.1463897
• Log P: 1.1463897
• Molar Refractivity: 93.2688 cm^3
• Polarizability: 36.867653 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.59
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5