(1R,5S,8R)-8-(dimethylamino)-N-[2-(3-methoxyphenyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 394854
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C23H29N3O2/c1-25(2)22-17-11-12-18(22)15-26(14-17)23(27)24-21-10-5-4-9-20(21)16-7-6-8-19(13-16)28-3/h4-10,13,17-18,22H,11-12,14-15H2,1-3H3,(H,24,27)/t17-,18+,22+
• InChIKey: BXCAAEKNJPFBAP-OEWRPIJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-8-(dimethylamino)-N-[2-(3-methoxyphenyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8R)-8-(dimethylamino)-N-[2-(3-methoxyphenyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-8-(dimethylamino)-N-(3'-methoxybiphenyl-2-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.765502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12732667
• LogD (pH = 7.4): 0.75117946
• Log P: 3.3360443
• Molar Refractivity: 113.4722 cm^3
• Polarizability: 44.641 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.68
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4