(3R,4S)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-cyclopropylpyrrolidin-3-amine

• ChemBase ID: 706251
• Molecular Formular: C12H19ClN4O2S
• Molecular Mass: 318.82286
• Monoisotopic Mass: 318.09172455
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H19ClN4O2S/c1-7-11(12(13)16(2)15-7)20(18,19)17-5-9(8-3-4-8)10(14)6-17/h8-10H,3-6,14H2,1-2H3/t9-,10+/m1/s1
• InChIKey: OCCHKFBRJKXWEJ-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-cyclopropylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-4-cyclopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-cyclopropylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1722403
• LogD (pH = 7.4): -2.1453667
• Log P: -0.19668224
• Molar Refractivity: 88.5903 cm^3
• Polarizability: 30.939945 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -1.46
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 2