(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 493042
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c12c(CN3C[C@H]([C@@H](C3)N(C)C)C(C)C)cccc1non2
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1cccc2c1non2)C
• InChI: InChI=1S/C16H24N4O/c1-11(2)13-9-20(10-15(13)19(3)4)8-12-6-5-7-14-16(12)18-21-17-14/h5-7,11,13,15H,8-10H2,1-4H3/t13-,15+/m0/s1
• InChIKey: SBGKDMGILTWHDH-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5065949
• LogD (pH = 7.4): -0.1316183
• Log P: 2.4424229
• Molar Refractivity: 84.8292 cm^3
• Polarizability: 33.722816 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -2.26
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4