(1S,6R)-3-[3-(morpholine-4-sulfonyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 488860
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCC1)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C18H25N3O4S/c22-18(20-7-6-15-4-5-16(13-20)19-15)14-2-1-3-17(12-14)26(23,24)21-8-10-25-11-9-21/h1-3,12,15-16,19H,4-11,13H2/t15-,16+/m1/s1
• InChIKey: ZHDYHHKVCPVWFV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[3-(morpholine-4-sulfonyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-[3-(morpholine-4-sulfonyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[3-(morpholin-4-ylsulfonyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.080838
• LogD (pH = 7.4): -2.7750459
• Log P: 0.15548368
• Molar Refractivity: 98.4578 cm^3
• Polarizability: 38.772785 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.05
• LOG S: -3.23
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2