(2R,3S,6R)-5-[3-(1H-imidazol-1-yl)propyl]-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 723330
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CCCn1cncc1)C1CCN2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCn1cncc1
• InChI: InChI=1S/C22H30N4O/c1-27-19-5-2-4-18(14-19)20-15-26(10-3-9-24-13-8-23-16-24)21-17-6-11-25(12-7-17)22(20)21/h2,4-5,8,13-14,16-17,20-22H,3,6-7,9-12,15H2,1H3/t20-,21-,22-/m1/s1
• InChIKey: QPGICYKULJODGP-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.21861
• LogD (pH = 7.4): -0.7253161
• Log P: 1.9363632
• Molar Refractivity: 108.3055 cm^3
• Polarizability: 42.067554 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -2.44
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6