3-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl}-N-methylbenzamide

• ChemBase ID: 576167
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H21N3O3S/c1-17-15(19)11-3-2-4-12(7-11)22(20,21)18-8-13(10-5-6-10)14(16)9-18/h2-4,7,10,13-14H,5-6,8-9,16H2,1H3,(H,17,19)/t13-,14+/m1/s1
• InChIKey: UDKURSDFHUITAB-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl}-N-methylbenzamide
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-ylsulfonyl]-N-methylbenzamide
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]sulfonyl}-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9761913
• LogD (pH = 7.4): -1.9493347
• Log P: -6.51448E-4
• Molar Refractivity: 84.2646 cm^3
• Polarizability: 33.267082 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.14
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3