3-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 742436
• Molecular Formular: C18H29N3O5S
• Molecular Mass: 399.50496
• Monoisotopic Mass: 399.18279204
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(ccc1C)S(=O)(=O)N)CC
• InChI: InChI=1S/C18H29N3O5S/c1-3-20(6-7-22)9-14-10-21(11-15(14)12-23)18(24)17-8-16(27(19,25)26)5-4-13(17)2/h4-5,8,14-15,22-23H,3,6-7,9-12H2,1-2H3,(H2,19,25,26)/t14-,15-/m1/s1
• InChIKey: JJGGVTBEUMYBAZ-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonamide
• Synonyms: 3-{[(3R*,4R*)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.238874
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.2040353
• LogD (pH = 7.4): -2.758532
• Log P: -1.1471599
• Molar Refractivity: 105.0406 cm^3
• Polarizability: 40.718914 Å^3
• Polar Surface Area: 124.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.5
• LOG S: -2.14
• Polar Surface Area: 124.17 Å^2
• Rotatable Bonds: 8