(2S,4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 475545
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)c1cc2c(OCCO2)cc1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC(C)C
• InChI: InChI=1S/C16H23N3O5S/c1-10(2)18-16(20)13-7-11(17)9-19(13)25(21,22)12-3-4-14-15(8-12)24-6-5-23-14/h3-4,8,10-11,13H,5-7,9,17H2,1-2H3,(H,18,20)/t11-,13-/m0/s1
• InChIKey: ABOVJNSRBOIBKU-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.366327
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3629377
• LogD (pH = 7.4): -2.139919
• Log P: -0.42896467
• Molar Refractivity: 91.1993 cm^3
• Polarizability: 36.735634 Å^3
• Polar Surface Area: 110.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.15
• LOG S: -2.88
• Polar Surface Area: 110.96 Å^2
• Rotatable Bonds: 3