1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase ID: 578704
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCn1cccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1cccc1
• InChI: InChI=1S/C23H29N3O2/c1-28-19-6-4-17(5-7-19)20-16-26(21(27)10-13-24-11-2-3-12-24)22-18-8-14-25(15-9-18)23(20)22/h2-7,11-12,18,20,22-23H,8-10,13-16H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: JYCVTOZMTBDRCK-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(pyrrol-1-yl)propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[3-(1H-pyrrol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.295975
• LogD (pH = 7.4): 1.4763612
• Log P: 2.4115186
• Molar Refractivity: 109.6246 cm^3
• Polarizability: 42.79498 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.79
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 5