(2R,3R,6R)-5-cyclopentanecarbonyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 630346
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)C1CCCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H28N2O/c24-21(17-8-4-5-9-17)23-14-18(15-6-2-1-3-7-15)20-19(23)16-10-12-22(20)13-11-16/h1-3,6-7,16-20H,4-5,8-14H2/t18-,19+,20+/m0/s1
• InChIKey: GKVYEDQFKMRMFK-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-cyclopentanecarbonyl-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-cyclopentanecarbonyl-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(cyclopentylcarbonyl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.25576776
• LogD (pH = 7.4): 2.0235274
• Log P: 3.0229757
• 摩尔折射率: 95.9088 cm^3
• 极化性: 37.782673 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.76
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2