(1S,6R)-3-[3-(piperazine-1-sulfonyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 401464
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCNCC1)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C18H26N4O3S/c23-18(21-9-6-15-4-5-16(13-21)20-15)14-2-1-3-17(12-14)26(24,25)22-10-7-19-8-11-22/h1-3,12,15-16,19-20H,4-11,13H2/t15-,16+/m1/s1
• InChIKey: KXUYXDMTFPLHQP-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[3-(piperazine-1-sulfonyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-[3-(piperazine-1-sulfonyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[3-(piperazin-1-ylsulfonyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.059911
• LogD (pH = 7.4): -3.2910645
• Log P: -0.16194423
• Molar Refractivity: 100.1387 cm^3
• Polarizability: 39.58135 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: -0.01
• LOG S: -3.26
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2