(3S,4R)-N,N-dimethyl-4-propyl-1-[4-(1H-pyrazol-1-yl)benzenesulfonyl]pyrrolidin-3-amine

• ChemBase ID: 674294
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)N(C)C)c1ccc(n2nccc2)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H26N4O2S/c1-4-6-15-13-21(14-18(15)20(2)3)25(23,24)17-9-7-16(8-10-17)22-12-5-11-19-22/h5,7-12,15,18H,4,6,13-14H2,1-3H3/t15-,18-/m1/s1
• InChIKey: XEBIURJLQGXRAE-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-4-propyl-1-[4-(1H-pyrazol-1-yl)benzenesulfonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-4-propyl-1-[4-(pyrazol-1-yl)benzenesulfonyl]pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-4-propyl-1-{[4-(1H-pyrazol-1-yl)phenyl]sulfonyl}-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20080508
• LogD (pH = 7.4): 1.5733447
• Log P: 2.4477544
• Molar Refractivity: 100.5751 cm^3
• Polarizability: 40.048187 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -3.36
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5