(2R,3R,6R)-3-phenyl-5-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 556899
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H28N4O/c1-15(2)26-13-18(12-23-26)22(27)25-14-19(16-6-4-3-5-7-16)21-20(25)17-8-10-24(21)11-9-17/h3-7,12-13,15,17,19-21H,8-11,14H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: VEABNDCYTURHOT-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-phenyl-5-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(1-isopropylpyrazole-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.2078366
• LogD (pH = 7.4): 1.5661551
• Log P: 2.4094596
• 摩尔折射率: 118.0489 cm^3
• 极化性: 40.926502 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
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.21
• LOG S: -3.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3