4-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase ID: 828639
• Molecular Formular: C16H27N5O3S
• Molecular Mass: 369.48228
• Monoisotopic Mass: 369.18346075
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2cc(ncc2)NC)C1)C(C)C)N(C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-11(2)13-9-21(10-14(13)19-25(23,24)20(4)5)16(22)12-6-7-18-15(8-12)17-3/h6-8,11,13-14,19H,9-10H2,1-5H3,(H,17,18)/t13-,14+/m0/s1
• InChIKey: SOVWWANWVDHNNF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC Traditional name: 4-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidine-1-carbonyl]-N-methylpyridin-2-amine
• Synonyms: N'-{(3S*,4R*)-4-isopropyl-1-[2-(methylamino)isonicotinoyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.648487
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3005047
• LogD (pH = 7.4): -0.21334817
• Log P: -0.211886
• Molar Refractivity: 98.9755 cm^3
• Polarizability: 37.978943 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -3.17
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 4