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

• ChemBase ID: 604201
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)C1(O)CCCC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(O)CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-27-17-6-4-5-16(13-17)18-14-24(21(25)22(26)9-2-3-10-22)19-15-7-11-23(12-8-15)20(18)19/h4-6,13,15,18-20,26H,2-3,7-12,14H2,1H3/t18-,19-,20-/m1/s1
• InChIKey: TXSCDTJADAKRBC-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.808649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3572643
• LogD (pH = 7.4): 1.38292
• Log P: 1.9619719
• Molar Refractivity: 103.926 cm^3
• Polarizability: 40.907177 Å^3
• Polar Surface Area: 53.01 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: 2.34
• LOG S: -3.9
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3