(3R,4S)-1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]-4-phenylpyrrolidin-3-amine

• ChemBase ID: 450460
• Molecular Formular: C17H18N4O2S2
• Molecular Mass: 374.48042
• Monoisotopic Mass: 374.08711784
• SMILES: S(=O)(=O)(c1c2c(nsn2)ccc1C)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccccc1)S(=O)(=O)c1c(C)ccc2c1nsn2
• InChI: InChI=1S/C17H18N4O2S2/c1-11-7-8-15-16(20-24-19-15)17(11)25(22,23)21-9-13(14(18)10-21)12-5-3-2-4-6-12/h2-8,13-14H,9-10,18H2,1H3/t13-,14+/m1/s1
• InChIKey: GXEIFAICTBVIEB-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(5-methyl-2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44608712
• LogD (pH = 7.4): 0.89439505
• Log P: 2.4480247
• Molar Refractivity: 98.5607 cm^3
• Polarizability: 39.605423 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -3.37
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 2