(2R,3S,6R)-3-(3-methoxyphenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 510930
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)Cc1nnc(s1)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1nnc(s1)C
• InChI: InChI=1S/C20H26N4OS/c1-13-21-22-18(26-13)12-24-11-17(15-4-3-5-16(10-15)25-2)20-19(24)14-6-8-23(20)9-7-14/h3-5,10,14,17,19-20H,6-9,11-12H2,1-2H3/t17-,19-,20-/m1/s1
• InChIKey: VTWGNAJJOCPPJK-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1902425
• LogD (pH = 7.4): 0.59744984
• Log P: 1.6652269
• Molar Refractivity: 105.2111 cm^3
• Polarizability: 40.316673 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -2.83
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4