(2R,3R,6R)-3-(4-methoxyphenyl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 399849
• Molecular Formular: C24H37N3O
• Molecular Mass: 383.57008
• Monoisotopic Mass: 383.29366282
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H37N3O/c1-3-12-25-13-10-20(11-14-25)27-17-22(18-4-6-21(28-2)7-5-18)24-23(27)19-8-15-26(24)16-9-19/h4-7,19-20,22-24H,3,8-17H2,1-2H3/t22-,23+,24+/m0/s1
• InChIKey: LZPHLYWZIFSSAB-RBZQAINGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(1-propylpiperidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(1-propylpiperidin-4-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1691072
• LogD (pH = 7.4): -1.0390314
• Log P: 2.875613
• Molar Refractivity: 116.2233 cm^3
• Polarizability: 45.76816 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -4.16
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5