1-{2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase ID: 354282
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CN1C(=O)CCC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C22H29N3O2/c1-15-4-6-16(7-5-15)18-13-25(20(27)14-24-10-2-3-19(24)26)21-17-8-11-23(12-9-17)22(18)21/h4-7,17-18,21-22H,2-3,8-14H2,1H3/t18-,21-,22-/m1/s1
• InChIKey: NXYUWEXLHPSASU-STZQEDGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[(2R*,3S*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.419958
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6225152
• LogD (pH = 7.4): 0.13618511
• Log P: 1.2128594
• Molar Refractivity: 104.9443 cm^3
• Polarizability: 40.74275 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.23
• LOG S: -3.78
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3