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

• ChemBase ID: 401755
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)C1CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H26N2O2/c1-24-16-6-4-13(5-7-16)17-12-22(20(23)15-2-3-15)18-14-8-10-21(11-9-14)19(17)18/h4-7,14-15,17-19H,2-3,8-12H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: HCFCXAMVWQQAJS-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6690702
• LogD (pH = 7.4): 1.1050448
• Log P: 1.9761672
• Molar Refractivity: 93.17 cm^3
• Polarizability: 36.603355 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -3.74
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3