3-[(2R,3R,6R)-5-cyclopentanecarbonyl-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 849908
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)C1CCCC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C21H28N2O2/c24-17-7-3-6-16(12-17)18-13-23(21(25)15-4-1-2-5-15)19-14-8-10-22(11-9-14)20(18)19/h3,6-7,12,14-15,18-20,24H,1-2,4-5,8-11,13H2/t18-,19+,20+/m0/s1
• InChIKey: HBYDSSHDOLENIT-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-cyclopentanecarbonyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-cyclopentanecarbonyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-[(3R*,3aR*,7aR*)-1-(cyclopentylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.462612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24773525
• LogD (pH = 7.4): 2.0085876
• Log P: 2.5450816
• 摩尔折射率: 97.8897 cm^3
• 极化性: 38.373623 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2