(3S)-1-(4-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}benzoyl)pyrrolidin-3-amine

• ChemBase ID: 344299
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S(=O)(=O)(N1C[C@H](NCC1)C)c1ccc(C(=O)N2C[C@H](CC2)N)cc1
• Canonical SMILES: N[C@H]1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N1CCN[C@@H](C1)C
• InChI: InChI=1S/C16H24N4O3S/c1-12-10-20(9-7-18-12)24(22,23)15-4-2-13(3-5-15)16(21)19-8-6-14(17)11-19/h2-5,12,14,18H,6-11,17H2,1H3/t12-,14+/m1/s1
• InChIKey: XZZFQCBJVTZIEV-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(4-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}benzoyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S)-1-{4-[(3R)-3-methylpiperazin-1-ylsulfonyl]benzoyl}pyrrolidin-3-amine
• Synonyms: (3S)-1-(4-{[(3R)-3-methyl-1-piperazinyl]sulfonyl}benzoyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Log P: -0.64351416
• Molar Refractivity: 92.5717 cm^3
• Polarizability: 36.631042 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.361326
• LogD (pH = 7.4): -2.8198369

供应商提供(Chembridge)

• Log P: -0.51
• LOG S: -2.64
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2