(1S,4S)-2-[4-(piperazine-1-sulfonyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane

• ChemBase ID: 696347
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(C(=O)N2[C@H]3C[C@H](NC3)C2)cc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2)c1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C16H22N4O3S/c21-16(20-11-13-9-14(20)10-18-13)12-1-3-15(4-2-12)24(22,23)19-7-5-17-6-8-19/h1-4,13-14,17-18H,5-11H2/t13-,14-/m0/s1
• InChIKey: MHIVMQZMUPKJTP-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-[4-(piperazine-1-sulfonyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-[4-(piperazine-1-sulfonyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane
• Synonyms: (1S,4S)-2-[4-(1-piperazinylsulfonyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.593717
• LogD (pH = 7.4): -3.1595042
• Log P: -0.73926663
• Molar Refractivity: 90.6287 cm^3
• Polarizability: 35.912613 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.95
• LOG S: -2.25
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2