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

• ChemBase编号: 685935
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)Cn1nccc1C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)Cn1nccc1C
• InChI: InChI=1S/C21H26N4O/c1-15-7-10-22-25(15)14-19(26)24-13-18(16-5-3-2-4-6-16)21-20(24)17-8-11-23(21)12-9-17/h2-7,10,17-18,20-21H,8-9,11-14H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: XHTQFMKAYCWLOC-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (3R*,3aR*,7aR*)-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.110484
• LogD (pH = 7.4): 0.65769553
• Log P: 1.6560384
• 摩尔折射率: 112.8596 cm^3
• 极化性: 39.297947 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: 2.8
• LOG S: -4.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3