4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanamide

• ChemBase ID: 751543
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CCCC(=O)N)C1CCN2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCC(=O)N
• InChI: InChI=1S/C20H29N3O2/c1-25-16-5-2-4-15(12-16)17-13-23(9-3-6-18(21)24)19-14-7-10-22(11-8-14)20(17)19/h2,4-5,12,14,17,19-20H,3,6-11,13H2,1H3,(H2,21,24)/t17-,19-,20-/m1/s1
• InChIKey: SBKMSLRLZSNKAF-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butanamide
• IUPAC Traditional name: 4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butanamide
• Synonyms: 4-[(2R*,3S*,6R*)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.435825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.548733
• LogD (pH = 7.4): -1.4292737
• Log P: 1.1661912
• Molar Refractivity: 98.8608 cm^3
• Polarizability: 38.781933 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.58
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 6