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

• ChemBase ID: 631841
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)c1cc(C(=O)OC)ncn1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC
• InChI: InChI=1S/C22H26N4O3/c1-28-18-6-4-3-5-15(18)16-12-26(19-11-17(22(27)29-2)23-13-24-19)20-14-7-9-25(10-8-14)21(16)20/h3-6,11,13-14,16,20-21H,7-10,12H2,1-2H3/t16-,20-,21-/m1/s1
• InChIKey: XANXDLHIFBXSBQ-MAODMQOUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.015276046
• LogD (pH = 7.4): 1.7553757
• Log P: 2.7208712
• Molar Refractivity: 110.6292 cm^3
• Polarizability: 42.062275 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