(3R,4S)-1-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 672837
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: S(=O)(=O)(c1c2c(c(cc1C)C)non2)N1C[C@@H]([C@H](C1)CCC)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1c(C)cc(c2c1non2)C
• InChI: InChI=1S/C15H22N4O3S/c1-4-5-11-7-19(8-12(11)16)23(20,21)15-10(3)6-9(2)13-14(15)18-22-17-13/h6,11-12H,4-5,7-8,16H2,1-3H3/t11-,12-/m0/s1
• InChIKey: DTCKKBDJZFNEOT-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(5,7-dimethyl-2,1,3-benzoxadiazol-4-ylsulfonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0533808
• LogD (pH = 7.4): -0.03298702
• Log P: 1.9231731
• Molar Refractivity: 88.3033 cm^3
• Polarizability: 35.489426 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.73
• LOG S: -2.99
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 3