5-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-amine

• ChemBase ID: 577854
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)c1cnc(cc1)N
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C22H26N4O2/c1-28-18-5-3-2-4-16(18)17-13-26(22(27)15-6-7-19(23)24-12-15)20-14-8-10-25(11-9-14)21(17)20/h2-7,12,14,17,20-21H,8-11,13H2,1H3,(H2,23,24)/t17-,20-,21-/m1/s1
• InChIKey: KOJUFJCIMHBSSK-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 5-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-amine
• Synonyms: 5-{[(2R*,3S*,6R*)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86112976
• LogD (pH = 7.4): 1.003207
• Log P: 1.5984045
• Molar Refractivity: 109.2983 cm^3
• Polarizability: 41.427383 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.78
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3