1-{2-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 629060
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)Cn1c(=O)cccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C23H27N3O3/c1-29-18-6-4-5-17(13-18)19-14-26(21(28)15-25-10-3-2-7-20(25)27)22-16-8-11-24(12-9-16)23(19)22/h2-7,10,13,16,19,22-23H,8-9,11-12,14-15H2,1H3/t19-,22-,23-/m1/s1
• InChIKey: YGWDMSCSUPTVDR-UEVCKROQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}pyridin-2-one
• Synonyms: 1-{2-[(2R*,3S*,6R*)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23644
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3579894
• LogD (pH = 7.4): 0.40923062
• Log P: 1.138238
• Molar Refractivity: 112.1537 cm^3
• Polarizability: 42.8562 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -3.71
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 4