(2R,3R,6R)-5-(butane-1-sulfonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 449490
• Molecular Formular: C20H30N2O3S
• Molecular Mass: 378.5288
• Monoisotopic Mass: 378.19771383
• SMILES: N1(S(=O)(=O)CCCC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: CCCCS(=O)(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H30N2O3S/c1-3-4-13-26(23,24)22-14-18(15-5-7-17(25-2)8-6-15)20-19(22)16-9-11-21(20)12-10-16/h5-8,16,18-20H,3-4,9-14H2,1-2H3/t18-,19+,20+/m0/s1
• InChIKey: QWPZCRYYJADJMR-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(butane-1-sulfonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(butane-1-sulfonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(butylsulfonyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.024934659
• LogD (pH = 7.4): 1.7182776
• Log P: 2.1674979
• Molar Refractivity: 103.3692 cm^3
• Polarizability: 41.435425 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -4.21
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5