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

• ChemBase编号: 482020
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCn1nccc1C
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CCn1nccc1C
• InChI: InChI=1S/C22H28N4O/c1-16-7-11-23-26(16)14-10-20(27)25-15-19(17-5-3-2-4-6-17)22-21(25)18-8-12-24(22)13-9-18/h2-7,11,18-19,21-22H,8-10,12-15H2,1H3/t19-,21-,22-/m1/s1
• InChIKey: PGONTDFWQKDVOB-CEMLEFRQSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-pyrazol-1-yl)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-(5-methylpyrazol-1-yl)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: (2R*,3S*,6R*)-5-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-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): -0.9358224
• LogD (pH = 7.4): 0.8243737
• Log P: 1.8930511
• 摩尔折射率: 117.559 cm^3
• 极化性: 41.141235 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4