methyl 6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidine-4-carboxylate

• ChemBase ID: 749792
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1cc(C(=O)OC)ncn1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc(c1)C(=O)OC
• InChI: InChI=1S/C22H26N4O3/c1-28-16-5-3-14(4-6-16)17-12-26(19-11-18(22(27)29-2)23-13-24-19)20-15-7-9-25(10-8-15)21(17)20/h3-6,11,13,15,17,20-21H,7-10,12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: SSAVNGXQTAMYCY-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidine-4-carboxylate
• Synonyms: methyl 6-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]pyrimidine-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.1665649
• LogD (pH = 7.4): 1.5822451
• Log P: 2.7208712
• Molar Refractivity: 110.6292 cm^3
• Polarizability: 42.060757 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.51
• LOG S: -3.21
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5