N-cyclobutyl-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-sulfonyl]benzamide

• ChemBase ID: 392528
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S(=O)(=O)(N1C[C@H]2N[C@@H](CC1)CC2)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CC[C@@H]2N[C@H](C1)CC2)NC1CCC1
• InChI: InChI=1S/C18H25N3O3S/c22-18(20-14-2-1-3-14)13-4-8-17(9-5-13)25(23,24)21-11-10-15-6-7-16(12-21)19-15/h4-5,8-9,14-16,19H,1-3,6-7,10-12H2,(H,20,22)/t15-,16+/m1/s1
• InChIKey: SJTGBADFKBUZAT-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-sulfonyl]benzamide
• IUPAC Traditional name: N-cyclobutyl-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-sulfonyl]benzamide
• Synonyms: N-cyclobutyl-4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylsulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1596963
• LogD (pH = 7.4): -1.4743788
• Log P: 1.0604413
• Molar Refractivity: 96.2988 cm^3
• Polarizability: 38.052814 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -3.46
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3