(2R,3R,6R)-5-cyclobutanecarbonyl-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 638186
• 分子式: C20H25FN2O
• 平均质量: 328.4237032
• 单一同位素质量: 328.19509165
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)C1CCC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H25FN2O/c21-16-6-4-13(5-7-16)17-12-23(20(24)15-2-1-3-15)18-14-8-10-22(11-9-14)19(17)18/h4-7,14-15,17-19H,1-3,8-12H2/t17-,18+,19+/m0/s1
• InChIKey: DWZXHOSBXLBJEH-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-cyclobutanecarbonyl-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-cyclobutanecarbonyl-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(cyclobutylcarbonyl)-3-(4-fluorophenyl)octahydro-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): 0.18227
• LogD (pH = 7.4): 1.9529909
• Log P: 2.721109
• 摩尔折射率: 91.5242 cm^3
• 极化性: 35.580956 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: 3.23
• LOG S: -4.35
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2