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

• ChemBase ID: 328056
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S(=O)(=O)(c1c2c(c(cc1C)C)non2)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1c(C)cc(c2c1non2)C)C
• InChI: InChI=1S/C17H26N4O3S/c1-10(2)13-8-21(9-14(13)20(5)6)25(22,23)17-12(4)7-11(3)15-16(17)19-24-18-15/h7,10,13-14H,8-9H2,1-6H3/t13-,14+/m0/s1
• InChIKey: CSVHRRYUVJPIPK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.11740447
• LogD (pH = 7.4): 1.6553639
• Log P: 2.5812519
• Molar Refractivity: 98.3202 cm^3
• Polarizability: 39.163967 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.27
• LOG S: -3.66
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3