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

• ChemBase ID: 566556
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCn1nc(cc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C23H30N4O2/c1-16-7-13-26(24-16)14-10-21(28)27-15-20(17-3-5-19(29-2)6-4-17)23-22(27)18-8-11-25(23)12-9-18/h3-7,13,18,20,22-23H,8-12,14-15H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: OAOZQDVZLSNROK-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-(3-methyl-1H-pyrazol-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-(3-methylpyrazol-1-yl)propan-1-one
• Synonyms: (2R*,3R*,6R*)-3-(4-methoxyphenyl)-5-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0413798
• LogD (pH = 7.4): 0.73201764
• Log P: 1.6671888
• Molar Refractivity: 123.464 cm^3
• Polarizability: 43.65465 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