2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase ID: 619360
• Molecular Formular: C14H23N3O3S2
• Molecular Mass: 345.48072
• Monoisotopic Mass: 345.11808361
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C14H23N3O3S2/c1-4-5-10-8-17(9-11(10)16(2)3)14(18)13-12(6-7-21-13)22(15,19)20/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,15,19,20)/t10-,11-/m1/s1
• InChIKey: VONMVAIHAKCIQI-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC Traditional name: 2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]thiophene-3-sulfonamide
• Synonyms: 2-{[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]carbonyl}-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.720516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0905082
• LogD (pH = 7.4): -0.520685
• Log P: 0.5583268
• Molar Refractivity: 88.1817 cm^3
• Polarizability: 34.574577 Å^3
• Polar Surface Area: 83.71 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: 0.07
• LOG S: -3.09
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5