(3R,4S)-4-propyl-1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]pyrrolidin-3-amine

• ChemBase ID: 447861
• Molecular Formular: C13H24N4O2S
• Molecular Mass: 300.42026
• Monoisotopic Mass: 300.16199703
• SMILES: S(=O)(=O)(c1n(ncc1)CCC)N1C[C@@H]([C@H](C1)CCC)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1ccnn1CCC
• InChI: InChI=1S/C13H24N4O2S/c1-3-5-11-9-16(10-12(11)14)20(18,19)13-6-7-15-17(13)8-4-2/h6-7,11-12H,3-5,8-10,14H2,1-2H3/t11-,12-/m0/s1
• InChIKey: LNUMUCUOCUZZNF-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-propyl-1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-propyl-1-(2-propylpyrazol-3-ylsulfonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-propyl-1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0337644
• LogD (pH = 7.4): -1.0133492
• Log P: 0.9427891
• Molar Refractivity: 89.5734 cm^3
• Polarizability: 31.580917 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -1.36
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 5