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

• ChemBase ID: 510562
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)CCn1nc(cc1)C
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C23H30N4O2/c1-16-6-12-26(24-16)13-9-21(28)27-15-20(18-4-3-5-19(14-18)29-2)23-22(27)17-7-10-25(23)11-8-17/h3-6,12,14,17,20,22-23H,7-11,13,15H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: CXVBOFZDOSNDTQ-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8523029
• LogD (pH = 7.4): 0.9179501
• Log P: 1.6671888
• Molar Refractivity: 123.464 cm^3
• Polarizability: 43.65468 Å^3
• Polar Surface Area: 50.6 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: 2.88
• LOG S: -4.54
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5