(2R,3S,6R)-5-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 853309
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@H](C2)c2ccccc2)N2CCC3CC2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-3-26-19(13-15(2)23-26)22(27)25-14-18(16-7-5-4-6-8-16)21-20(25)17-9-11-24(21)12-10-17/h4-8,13,17-18,20-21H,3,9-12,14H2,1-2H3/t18-,20-,21-/m1/s1
• InChIKey: SLFQFJJSZTUDLD-HMXCVIKNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(2-ethyl-5-methylpyrazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.58419824
• LogD (pH = 7.4): 1.1899894
• Log P: 2.044256
• 摩尔折射率: 118.0991 cm^3
• 极化性: 40.84764 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3